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

C39H37ClN2O6 — CID 6652410

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6652410) has the molecular formula C39H37ClN2O6 and a molecular weight of 665.19 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6652410
• Molecular Formula: C39H37ClN2O6
• Molecular Weight: 665.19 g/mol
• Exact Mass: 664.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc1O
• InChI: InChI=1S/C39H37ClN2O6/c1-48-32-18-15-22(19-31(32)43)34-27-16-17-28-33(37(46)41(35(28)44)25-12-6-3-7-13-25)29(27)21-30-36(45)42(26-14-8-11-24(40)20-26)38(47)39(30,34)23-9-4-2-5-10-23/h2,4-5,8-11,14-16,18-20,25,28-30,33-34,43H,3,6-7,12-13,17,21H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1
• InChIKey: YMICVTVLVDJCEW-HVBDZKTDSA-N
• XLogP: 6.55
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.19
LogP ≤ 5	6.55
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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652410) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc1O.

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

The InChIKey is YMICVTVLVDJCEW-HVBDZKTDSA-N. The full InChI is InChI=1S/C39H37ClN2O6/c1-48-32-18-15-22(19-31(32)43)34-27-16-17-28-33(37(46)41(35(28)44)25-12-6-3-7-13-25)29(27)21-30-36(45)42(26-14-8-11-24(40)20-26)38(47)39(30,34)23-9-4-2-5-10-23/h2,4-5,8-11,14-16,18-20,25,28-30,33-34,43H,3,6-7,12-13,17,21H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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 665.19 g/mol, XLogP of 6.55, 5 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)-2-cyclohexyl-6-(3-hydroxy-4-methoxyphenyl)-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 6652410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).