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

C37H24BrF6NO6 — CID 6662288

About (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662288) has the molecular formula C37H24BrF6NO6 and a molecular weight of 772.49 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662288
• Molecular Formula: C37H24BrF6NO6
• Molecular Weight: 772.49 g/mol
• Exact Mass: 771.07
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-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(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C37H24BrF6NO6/c38-27-15-29(47)32-26(33(27)48)14-25-22(30(32)23-7-6-21(13-28(23)46)51-16-17-4-2-1-3-5-17)8-9-24-31(25)35(50)45(34(24)49)20-11-18(36(39,40)41)10-19(12-20)37(42,43)44/h1-8,10-13,15,24-25,30-31,46H,9,14,16H2/t24-,25+,30+,31-/m0/s1
• InChIKey: RZBXTEGGWWGAMV-AMZZPRKGSA-N
• XLogP: 7.98
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.49
LogP ≤ 5	7.98
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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662288) is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]1C2.

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

The InChIKey is RZBXTEGGWWGAMV-AMZZPRKGSA-N. The full InChI is InChI=1S/C37H24BrF6NO6/c38-27-15-29(47)32-26(33(27)48)14-25-22(30(32)23-7-6-21(13-28(23)46)51-16-17-4-2-1-3-5-17)8-9-24-31(25)35(50)45(34(24)49)20-11-18(36(39,40)41)10-19(12-20)37(42,43)44/h1-8,10-13,15,24-25,30-31,46H,9,14,16H2/t24-,25+,30+,31-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 772.49 g/mol, XLogP of 7.98, 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)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).