(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H36ClNO5 — CID 6661075

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661075) has the molecular formula C43H36ClNO5 and a molecular weight of 682.22 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661075
• Molecular Formula: C43H36ClNO5
• Molecular Weight: 682.22 g/mol
• Exact Mass: 681.23
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3cc(C)c(O)c(C)c3)C2=O)cc1Cl
• InChI: InChI=1S/C43H36ClNO5/c1-23-14-15-29(20-35(23)44)45-41(49)31-17-16-30-33(37(31)42(45)50)21-34-40(48)32(26-10-6-4-7-11-26)22-36(46)43(34,28-12-8-5-9-13-28)38(30)27-18-24(2)39(47)25(3)19-27/h4-16,18-20,22,31,33-34,37-38,47H,17,21H2,1-3H3/t31-,33+,34-,37-,38-,43-/m0/s1
• InChIKey: IYAYOMSIPWEJFC-RODIKNQCSA-N
• XLogP: 8.00
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.22
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661075) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)C(c5ccccc5)=CC(=O)[C@@]3(c3ccccc3)[C@H]4c3cc(C)c(O)c(C)c3)C2=O)cc1Cl.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is IYAYOMSIPWEJFC-RODIKNQCSA-N. The full InChI is InChI=1S/C43H36ClNO5/c1-23-14-15-29(20-35(23)44)45-41(49)31-17-16-30-33(37(31)42(45)50)21-34-40(48)32(26-10-6-4-7-11-26)22-36(46)43(34,28-12-8-5-9-13-28)38(30)27-18-24(2)39(47)25(3)19-27/h4-16,18-20,22,31,33-34,37-38,47H,17,21H2,1-3H3/t31-,33+,34-,37-,38-,43-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 682.22 g/mol, XLogP of 8.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).