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

C35H25BrINO6 — CID 6662294

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

(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662294) has the molecular formula C35H25BrINO6 and a molecular weight of 762.39 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662294
• Molecular Formula: C35H25BrINO6
• Molecular Weight: 762.39 g/mol
• Exact Mass: 760.99
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C35H25BrINO6/c36-27-16-29(40)32-26(33(27)41)15-25-22(12-13-24-31(25)35(43)38(34(24)42)20-8-6-19(37)7-9-20)30(32)23-11-10-21(14-28(23)39)44-17-18-4-2-1-3-5-18/h1-12,14,16,24-25,30-31,39H,13,15,17H2/t24-,25+,30+,31-/m0/s1
• InChIKey: UYTBDRQUAIPLLN-AMZZPRKGSA-N
• XLogP: 6.54
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.39
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662294) is (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)N(c4ccc(I)cc4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is UYTBDRQUAIPLLN-AMZZPRKGSA-N. The full InChI is InChI=1S/C35H25BrINO6/c36-27-16-29(40)32-26(33(27)41)15-25-22(12-13-24-31(25)35(43)38(34(24)42)20-8-6-19(37)7-9-20)30(32)23-11-10-21(14-28(23)39)44-17-18-4-2-1-3-5-18/h1-12,14,16,24-25,30-31,39H,13,15,17H2/t24-,25+,30+,31-/m0/s1.

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

(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 762.39 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).