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

C31H20BrF6NO5 — CID 6663542

About (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-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]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663542) has the molecular formula C31H20BrF6NO5 and a molecular weight of 680.40 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663542
• Molecular Formula: C31H20BrF6NO5
• Molecular Weight: 680.40 g/mol
• Exact Mass: 679.04
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O
• InChI: InChI=1S/C31H20BrF6NO5/c1-12-6-23(41)26-21(27(12)42)11-19-17(24(26)20-10-15(32)2-5-22(20)40)3-4-18-25(19)29(44)39(28(18)43)16-8-13(30(33,34)35)7-14(9-16)31(36,37)38/h2-3,5-10,18-19,24-25,40H,4,11H2,1H3/t18-,19+,24+,25-/m0/s1
• InChIKey: CZRDOSDKHMGTRJ-MKTUGGFXSA-N
• XLogP: 6.83
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.40
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663542) is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-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(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]43)[C@@H]2c2cc(Br)ccc2O)C1=O.

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

The InChIKey is CZRDOSDKHMGTRJ-MKTUGGFXSA-N. The full InChI is InChI=1S/C31H20BrF6NO5/c1-12-6-23(41)26-21(27(12)42)11-19-17(24(26)20-10-15(32)2-5-22(20)40)3-4-18-25(19)29(44)39(28(18)43)16-8-13(30(33,34)35)7-14(9-16)31(36,37)38/h2-3,5-10,18-19,24-25,40H,4,11H2,1H3/t18-,19+,24+,25-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-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]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 680.40 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).