Modèle 3D Triacetoxyperiodinane, CAS 87413-09-0, formule brute C13H13IO8, masse molaire 424.14 g/mol
À propos de Triacetoxyperiodinane
Triacetoxyperiodinane est un composé chimique enregistré sous le numéro CAS 87413-09-0, de formule brute C13H13IO8, et de masse molaire 424.14 g/mol.
La molécule contient 35 atomes reliés par 36 liaisons chimiques. Le nom systématique IUPAC complet de ce composé est (1,1-diacetyloxy-3-oxo-1lambda5,2-benziodoxol-1-yl) acetate. Le modèle 3D interactif ci-dessus permet de visualiser l'arrangement spatial des atomes — vous pouvez le faire pivoter à la souris, zoomer avec la molette et basculer entre les modes de visualisation squelette / Ball & Stick / Space Fill.
Du point de vue des propriétés physico-chimiques, le coefficient de partage logP = 2.7 (valeur positive, composé lipophile), surface polaire PSA = 105 Ų, 0 donneurs et 8 accepteurs de liaisons hydrogène. Ces paramètres sont essentiels pour évaluer la biodisponibilité et l'interaction avec les biomolécules.
Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.
📜 Licence et 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, UFF 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.
1 stereo element(s) undefined in the source record (1 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
RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
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
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)
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