(3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H27NO7 — CID 6665021

About (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665021) has the molecular formula C31H27NO7 and a molecular weight of 525.56 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665021
• Molecular Formula: C31H27NO7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.18
• IUPAC Name: (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1
• InChI: InChI=1S/C31H27NO7/c1-15-11-22(33)21-14-20-18(9-10-19-25(20)31(37)32(30(19)36)16-7-5-4-6-8-16)26(27(21)29(15)35)28-23(34)12-17(38-2)13-24(28)39-3/h4-9,11-13,19-20,25-26,34H,10,14H2,1-3H3/t19-,20+,25-,26-/m0/s1
• InChIKey: OPGDEBWBEDIKTK-RXJAJXMTSA-N
• XLogP: 4.04
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665021) is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1.

What is the InChIKey of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is OPGDEBWBEDIKTK-RXJAJXMTSA-N. The full InChI is InChI=1S/C31H27NO7/c1-15-11-22(33)21-14-20-18(9-10-19-25(20)31(37)32(30(19)36)16-7-5-4-6-8-16)26(27(21)29(15)35)28-23(34)12-17(38-2)13-24(28)39-3/h4-9,11-13,19-20,25-26,34H,10,14H2,1-3H3/t19-,20+,25-,26-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 525.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).