(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H29ClN2O6 — CID 6651488

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651488) has the molecular formula C34H29ClN2O6 and a molecular weight of 597.07 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6651488
• Molecular Formula: C34H29ClN2O6
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.17
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(O)c1
• InChI: InChI=1S/C34H29ClN2O6/c1-36-30(39)24-14-13-22-25(28(24)32(36)41)17-26-31(40)37(20-10-6-9-19(35)15-20)33(42)34(26,18-7-4-3-5-8-18)29(22)23-12-11-21(43-2)16-27(23)38/h3-13,15-16,24-26,28-29,38H,14,17H2,1-2H3/t24-,25+,26-,28-,29+,34+/m0/s1
• InChIKey: WQVJILOMAMOHED-DRBRCFDKSA-N
• XLogP: 4.85
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651488) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(O)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WQVJILOMAMOHED-DRBRCFDKSA-N. The full InChI is InChI=1S/C34H29ClN2O6/c1-36-30(39)24-14-13-22-25(28(24)32(36)41)17-26-31(40)37(20-10-6-9-19(35)15-20)33(42)34(26,18-7-4-3-5-8-18)29(22)23-12-11-21(43-2)16-27(23)38/h3-13,15-16,24-26,28-29,38H,14,17H2,1-2H3/t24-,25+,26-,28-,29+,34+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 597.07 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6651488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).