(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C37H26F3NO7 — CID 6663745

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

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663745) has the molecular formula C37H26F3NO7 and a molecular weight of 653.61 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-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-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663745
• Molecular Formula: C37H26F3NO7
• Molecular Weight: 653.61 g/mol
• Exact Mass: 653.17
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2cc(OC(F)(F)F)ccc2O)C1=O
• InChI: InChI=1S/C37H26F3NO7/c1-18-15-29(43)32-27(33(18)44)17-25-23(30(32)26-16-22(11-14-28(26)42)48-37(38,39)40)12-13-24-31(25)36(47)41(35(24)46)21-9-7-20(8-10-21)34(45)19-5-3-2-4-6-19/h2-12,14-16,24-25,30-31,42H,13,17H2,1H3/t24-,25+,30+,31-/m0/s1
• InChIKey: MQEWCWQNTDPYMP-AMZZPRKGSA-N
• XLogP: 6.16
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	6.16
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': '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-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-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-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663745) is (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-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-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-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-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2cc(OC(F)(F)F)ccc2O)C1=O.

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

The InChIKey is MQEWCWQNTDPYMP-AMZZPRKGSA-N. The full InChI is InChI=1S/C37H26F3NO7/c1-18-15-29(43)32-27(33(18)44)17-25-23(30(32)26-16-22(11-14-28(26)42)48-37(38,39)40)12-13-24-31(25)36(47)41(35(24)46)21-9-7-20(8-10-21)34(45)19-5-3-2-4-6-19/h2-12,14-16,24-25,30-31,42H,13,17H2,1H3/t24-,25+,30+,31-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 653.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).