(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H23BrClNO5 — CID 6662596

About (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662596) has the molecular formula C30H23BrClNO5 and a molecular weight of 592.87 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662596
• Molecular Formula: C30H23BrClNO5
• Molecular Weight: 592.87 g/mol
• Exact Mass: 591.04
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O
• InChI: InChI=1S/C30H23BrClNO5/c1-13-9-15(10-14(2)27(13)35)24-18-7-8-19-25(20(18)11-21-26(24)23(34)12-22(31)28(21)36)30(38)33(29(19)37)17-5-3-16(32)4-6-17/h3-7,9-10,12,19-20,24-25,35H,8,11H2,1-2H3/t19-,20+,24-,25-/m0/s1
• InChIKey: IHNZTXKNRAKJMB-IKVMQTKTSA-N
• XLogP: 5.63
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.87
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662596) is (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is IHNZTXKNRAKJMB-IKVMQTKTSA-N. The full InChI is InChI=1S/C30H23BrClNO5/c1-13-9-15(10-14(2)27(13)35)24-18-7-8-19-25(20(18)11-21-26(24)23(34)12-22(31)28(21)36)30(38)33(29(19)37)17-5-3-16(32)4-6-17/h3-7,9-10,12,19-20,24-25,35H,8,11H2,1-2H3/t19-,20+,24-,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 592.87 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).