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

C29H20BrIN2O8 — CID 6662874

About (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662874) has the molecular formula C29H20BrIN2O8 and a molecular weight of 731.29 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662874
• Molecular Formula: C29H20BrIN2O8
• Molecular Weight: 731.29 g/mol
• Exact Mass: 729.94
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O
• InChI: InChI=1S/C29H20BrIN2O8/c1-41-22-9-12(8-20(31)27(22)36)23-15-6-7-16-24(17(15)10-18-25(23)21(34)11-19(30)26(18)35)29(38)32(28(16)37)13-2-4-14(5-3-13)33(39)40/h2-6,8-9,11,16-17,23-24,36H,7,10H2,1H3/t16-,17+,23-,24-/m0/s1
• InChIKey: CVOQVLNJVXRCDU-OOADCZFESA-N
• XLogP: 4.88
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.29
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662874) is (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O.

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

The InChIKey is CVOQVLNJVXRCDU-OOADCZFESA-N. The full InChI is InChI=1S/C29H20BrIN2O8/c1-41-22-9-12(8-20(31)27(22)36)23-15-6-7-16-24(17(15)10-18-25(23)21(34)11-19(30)26(18)35)29(38)32(28(16)37)13-2-4-14(5-3-13)33(39)40/h2-6,8-9,11,16-17,23-24,36H,7,10H2,1H3/t16-,17+,23-,24-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-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-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 731.29 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).