2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol

CAS 9049-76-7  ·  C31H56O22  ·  MW 780.8 g/mol

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3D model 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol, CAS 9049-76-7, molecular formula C31H56O22, molar mass 780.8 g/mol
About 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol

2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol is a chemical compound registered under number CAS 9049-76-7, with the molecular formula C31H56O22, and a molar mass of 780.8 g/mol.

The molecule contains 109 atoms connected by 112 chemical bonds. The full systematic IUPAC name of this compound is 5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = -8.1 (negative value, a hydrophilic compound), polar surface area PSA = 335 Ų, 12 donors and 22 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC31H56O22
Molar mass780.8 g/mol
IUPAC5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
SMILESCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCC(C)(CO)O)O)O)O)O
InChIKeyVYIPQJQYDCRXMM-UHFFFAOYSA-N
logP (XLogP3)-8.1
PSA335 Ų
HBD / HBA12 / 22
PubChem CIDCID 24847857 ↗
Scientific literature

Brak articles naukowych dla CAS 9049-76-7 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
102511-23-9 · RefChem:1063954 · DTXCID501336748 · 9049-76-7 · Hydroxypropyl starch ether · VYIPQJQYDCRXMM-UHFFFAOYSA-N · MFCD00081709 · SY257550 · Hydroxypropyl starch ether pound HPS pound(c)
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

21 stereo element(s) undefined in the source record (21 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/24847857
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7), C31H56O22 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-9049-76-7-ENGRAVED · 1,278,596 △ · 61 MB · SHA-256 bf79133e29d42e33

Download 3D model · ENGRAVED · C H O

2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7), C31H56O22 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-9049-76-7-NORMAL · 45,632 △ · 2 MB · SHA-256 22fc56d67c994083

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Model
2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol · 9049-76-7
InChIKey
VYIPQJQYDCRXMM-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7)
License & provenance record
2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7) →
MolGod molecule record
2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol →
Source data
PubChem CID 24847857 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 59d3f622957e · generated 2026-10-08
SHA-256 (STL)
22fc56d67c994083fe8d0a5dceaee7559ca2ffbaf385fd44b436f590c6e8b872
MD5 (STL)
59499c7cf4990332cf63147205145236
Model identifier
MG-STL-9049-76-7
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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