(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H39NO5 — CID 6666714

About (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666714) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6666714
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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](c3cc(C)c(O)c(C)c3)C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C33H39NO5/c1-16-13-20(14-17(2)28(16)35)27-22-11-12-23-26(32(39)34(31(23)38)21-9-7-6-8-10-21)24(22)15-25-29(36)18(3)19(4)30(37)33(25,27)5/h11,13-14,21,23-27,35H,6-10,12,15H2,1-5H3/t23-,24+,25-,26-,27-,33+/m0/s1
• InChIKey: XFANPHIXSCLVQO-VLPZUJLISA-N
• XLogP: 5.49
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666714) is (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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](c3cc(C)c(O)c(C)c3)C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 XFANPHIXSCLVQO-VLPZUJLISA-N. The full InChI is InChI=1S/C33H39NO5/c1-16-13-20(14-17(2)28(16)35)27-22-11-12-23-26(32(39)34(31(23)38)21-9-7-6-8-10-21)24(22)15-25-29(36)18(3)19(4)30(37)33(25,27)5/h11,13-14,21,23-27,35H,6-10,12,15H2,1-5H3/t23-,24+,25-,26-,27-,33+/m0/s1.

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

(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 529.68 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 6666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).