(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one

C21H20O5 — CID 118282721

IUPAC(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)c1
InChIInChI=1S/C21H20O5/c1-24-12-4-2-3-11(7-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-5-6-16(22)20(13)19/h2-4,7-9,13,19-21,23H,5-6,10H2,1H3/t13-,19+,20-,21+/m0/s1
InChIKeyFKGMYUGNCDEFLZ-DJJREKMQSA-N
MW352.39 g/mol
LogP3.20
Rot. Bonds2

About (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one

(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one (PubChem CID 118282721) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one
PubChem CID118282721
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)c1
InChIInChI=1S/C21H20O5/c1-24-12-4-2-3-11(7-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-5-6-16(22)20(13)19/h2-4,7-9,13,19-21,23H,5-6,10H2,1H3/t13-,19+,20-,21+/m0/s1
InChIKeyFKGMYUGNCDEFLZ-DJJREKMQSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one 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 (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one (CID 118282721) is (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one is COc1cccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)c1.
What is the InChIKey of (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is FKGMYUGNCDEFLZ-DJJREKMQSA-N. The full InChI is InChI=1S/C21H20O5/c1-24-12-4-2-3-11(7-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-5-6-16(22)20(13)19/h2-4,7-9,13,19-21,23H,5-6,10H2,1H3/t13-,19+,20-,21+/m0/s1.
What are the key properties of (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?
(5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 352.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,8aS,9R)-5-hydroxy-9-(3-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 118282721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).