(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H23F6NO6 — CID 6665670

About (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665670) has the molecular formula C32H23F6NO6 and a molecular weight of 631.53 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6665670
• Molecular Formula: C32H23F6NO6
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.14
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C(C)=CC2=O
• InChI: InChI=1S/C32H23F6NO6/c1-13-7-23(41)22-12-21-18(25(27(22)28(13)42)19-4-3-17(40)11-24(19)45-2)5-6-20-26(21)30(44)39(29(20)43)16-9-14(31(33,34)35)8-15(10-16)32(36,37)38/h3-5,7-11,20-21,25-26,40H,6,12H2,1-2H3/t20-,21+,25+,26-/m0/s1
• InChIKey: QXHXMHIWWYGMIH-MZFMZNHHSA-N
• XLogP: 6.07
• 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	631.53
LogP ≤ 5	6.07
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': '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-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665670) is (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C(C)=CC2=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is QXHXMHIWWYGMIH-MZFMZNHHSA-N. The full InChI is InChI=1S/C32H23F6NO6/c1-13-7-23(41)22-12-21-18(25(27(22)28(13)42)19-4-3-17(40)11-24(19)45-2)5-6-20-26(21)30(44)39(29(20)43)16-9-14(31(33,34)35)8-15(10-16)32(36,37)38/h3-5,7-11,20-21,25-26,40H,6,12H2,1-2H3/t20-,21+,25+,26-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 631.53 g/mol, XLogP of 6.07, 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]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).