(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione

C20H22O6 — CID 54015113

IUPAC(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2/t15?,16?,17-,18+
InChIKeyKVBURMJFRIZQPL-OWCVQMPJSA-N
MW358.39 g/mol
LogP0.05
Rot. Bonds9

About (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione

(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione (PubChem CID 54015113) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione.

Molecular Properties

Compound Name(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
PubChem CID54015113
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2/t15?,16?,17-,18+
InChIKeyKVBURMJFRIZQPL-OWCVQMPJSA-N
XLogP0.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The IUPAC name of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione (CID 54015113) is (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione.
What is the SMILES notation for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The canonical SMILES for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione is O=C(C(=O)[C@H](O)C(O)Cc1ccccc1)[C@@H](O)C(O)Cc1ccccc1.
What is the InChIKey of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
The InChIKey is KVBURMJFRIZQPL-OWCVQMPJSA-N. The full InChI is InChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2/t15?,16?,17-,18+.
What are the key properties of (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione?
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione has a molecular weight of 358.39 g/mol, XLogP of 0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2,3,6,7-tetrahydroxy-1,8-diphenyloctane-4,5-dione is sourced from PubChem (CID 54015113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).