(3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H31F6NO6 — CID 6666753

About (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666753) has the molecular formula C35H31F6NO6 and a molecular weight of 675.62 g/mol. Its IUPAC name is (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666753
• Molecular Formula: C35H31F6NO6
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.21
• IUPAC Name: (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C35H31F6NO6/c1-16-17(2)30(45)33(3)26(29(16)44)15-25-23(28(33)18-4-6-22(7-5-18)48-11-10-43)8-9-24-27(25)32(47)42(31(24)46)21-13-19(34(36,37)38)12-20(14-21)35(39,40)41/h4-8,12-14,24-28,43H,9-11,15H2,1-3H3/t24-,25+,26-,27-,28-,33+/m0/s1
• InChIKey: ZJCILFKPWJEUEU-LFRASAKRSA-N
• XLogP: 6.45
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666753) is (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCCO)cc3)C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ZJCILFKPWJEUEU-LFRASAKRSA-N. The full InChI is InChI=1S/C35H31F6NO6/c1-16-17(2)30(45)33(3)26(29(16)44)15-25-23(28(33)18-4-6-22(7-5-18)48-11-10-43)8-9-24-27(25)32(47)42(31(24)46)21-13-19(34(36,37)38)12-20(14-21)35(39,40)41/h4-8,12-14,24-28,43H,9-11,15H2,1-3H3/t24-,25+,26-,27-,28-,33+/m0/s1.

What are the key properties of (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 675.62 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,10aR,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).