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

C31H20BrF6NO6 — CID 6662402

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

(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662402) has the molecular formula C31H20BrF6NO6 and a molecular weight of 696.39 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662402
• Molecular Formula: C31H20BrF6NO6
• Molecular Weight: 696.39 g/mol
• Exact Mass: 695.04
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc1O
• InChI: InChI=1S/C31H20BrF6NO6/c1-45-23-5-2-12(6-21(23)40)24-16-3-4-17-25(18(16)10-19-26(24)22(41)11-20(32)27(19)42)29(44)39(28(17)43)15-8-13(30(33,34)35)7-14(9-15)31(36,37)38/h2-3,5-9,11,17-18,24-25,40H,4,10H2,1H3/t17-,18+,24-,25-/m0/s1
• InChIKey: XHFBVWUUEYPYGO-MSFWWKAZSA-N
• XLogP: 6.41
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.39
LogP ≤ 5	6.41
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662402) is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-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)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc1O.

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

The InChIKey is XHFBVWUUEYPYGO-MSFWWKAZSA-N. The full InChI is InChI=1S/C31H20BrF6NO6/c1-45-23-5-2-12(6-21(23)40)24-16-3-4-17-25(18(16)10-19-26(24)22(41)11-20(32)27(19)42)29(44)39(28(17)43)15-8-13(30(33,34)35)7-14(9-15)31(36,37)38/h2-3,5-9,11,17-18,24-25,40H,4,10H2,1H3/t17-,18+,24-,25-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 696.39 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).