(5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one

C85H82O22 — CID 159971404

About (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one

(5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one (PubChem CID 159971404) has the molecular formula C85H82O22 and a molecular weight of 1455.57 g/mol. Its IUPAC name is (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 159971404
• Molecular Formula: C85H82O22
• Molecular Weight: 1455.57 g/mol
• Exact Mass: 1454.53
• IUPAC Name: (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc(C)cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)c1.COc1ccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)cc1.COc1ccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)cc1OC.COc1cccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)c1
• InChI: InChI=1S/C22H22O6.C21H20O6.2C21H20O5/c1-25-16-6-3-11(7-17(16)26-2)20-13-8-18-19(28-10-27-18)9-14(13)22(24)12-4-5-15(23)21(12)20;1-10-3-11(5-12(4-10)24-2)18-13-6-16-17(27-9-26-16)7-14(13)20(22)15-8-25-21(23)19(15)18;1-24-12-4-2-11(3-5-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-6-7-16(22)20(13)19;1-24-12-4-2-3-11(7-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-5-6-16(22)20(13)19/h3,6-9,12,20-22,24H,4-5,10H2,1-2H3;3-7,15,18-20,22H,8-9H2,1-2H3;2-5,8-9,13,19-21,23H,6-7,10H2,1H3;2-4,7-9,13,19-21,23H,5-6,10H2,1H3/t12-,20+,21-,22+;15-,18+,19+,20-;2*13-,19+,20-,21+/m0000/s1
• InChIKey: OEPAIXYVGJTQQT-SIWHTQHDSA-N
• XLogP: 12.30
• TPSA: 278.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.57
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one (CID 159971404) is (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-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)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one is COc1cc(C)cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)c1.COc1ccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)cc1.COc1ccc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)[C@@H]23)OCO4)cc1OC.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)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is OEPAIXYVGJTQQT-SIWHTQHDSA-N. The full InChI is InChI=1S/C22H22O6.C21H20O6.2C21H20O5/c1-25-16-6-3-11(7-17(16)26-2)20-13-8-18-19(28-10-27-18)9-14(13)22(24)12-4-5-15(23)21(12)20;1-10-3-11(5-12(4-10)24-2)18-13-6-16-17(27-9-26-16)7-14(13)20(22)15-8-25-21(23)19(15)18;1-24-12-4-2-11(3-5-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-6-7-16(22)20(13)19;1-24-12-4-2-3-11(7-12)19-14-8-17-18(26-10-25-17)9-15(14)21(23)13-5-6-16(22)20(13)19/h3,6-9,12,20-22,24H,4-5,10H2,1-2H3;3-7,15,18-20,22H,8-9H2,1-2H3;2-5,8-9,13,19-21,23H,6-7,10H2,1H3;2-4,7-9,13,19-21,23H,5-6,10H2,1H3/t12-,20+,21-,22+;15-,18+,19+,20-;2*13-,19+,20-,21+/m0000/s1.

What are the key properties of (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one?

(5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 1455.57 g/mol, XLogP of 12.30, 9 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5aS,8aS,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aS,9R)-5-hydroxy-9-(3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[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;(5R,5aS,8aS,9R)-5-hydroxy-9-(4-methoxyphenyl)-5,5a,6,7,8a,9-hexahydroindeno[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 159971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).