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

C30H23BrN2O7 — CID 6662607

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

(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662607) has the molecular formula C30H23BrN2O7 and a molecular weight of 603.43 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662607
• Molecular Formula: C30H23BrN2O7
• Molecular Weight: 603.43 g/mol
• Exact Mass: 602.07
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(C)c1O
• InChI: InChI=1S/C30H23BrN2O7/c1-13-8-15(9-14(2)27(13)35)24-18-6-7-19-25(20(18)11-21-26(24)23(34)12-22(31)28(21)36)30(38)32(29(19)37)16-4-3-5-17(10-16)33(39)40/h3-6,8-10,12,19-20,24-25,35H,7,11H2,1-2H3/t19-,20+,24-,25-/m0/s1
• InChIKey: USKBLICVTAENBL-IKVMQTKTSA-N
• XLogP: 4.88
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.43
LogP ≤ 5	4.88
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662607) is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)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-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is USKBLICVTAENBL-IKVMQTKTSA-N. The full InChI is InChI=1S/C30H23BrN2O7/c1-13-8-15(9-14(2)27(13)35)24-18-6-7-19-25(20(18)11-21-26(24)23(34)12-22(31)28(21)36)30(38)32(29(19)37)16-4-3-5-17(10-16)33(39)40/h3-6,8-10,12,19-20,24-25,35H,7,11H2,1-2H3/t19-,20+,24-,25-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 603.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3,5-dimethylphenyl)-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).