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

C33H31NO5 — CID 6664110

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

(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664110) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664110
• Molecular Formula: C33H31NO5
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.22
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5cc(C)c(O)c(C)c5)C5=C(C[C@H]43)C(=O)C(C)=CC5=O)C2=O)cc1
• InChI: InChI=1S/C33H31NO5/c1-5-19-6-8-21(9-7-19)34-32(38)23-11-10-22-24(28(23)33(34)39)15-25-29(26(35)14-18(4)31(25)37)27(22)20-12-16(2)30(36)17(3)13-20/h6-10,12-14,23-24,27-28,36H,5,11,15H2,1-4H3/t23-,24+,27-,28-/m0/s1
• InChIKey: YGISOKWZPJHDCO-JZTSUELASA-N
• XLogP: 5.21
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.21
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-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664110) is (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-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-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5cc(C)c(O)c(C)c5)C5=C(C[C@H]43)C(=O)C(C)=CC5=O)C2=O)cc1.

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

The InChIKey is YGISOKWZPJHDCO-JZTSUELASA-N. The full InChI is InChI=1S/C33H31NO5/c1-5-19-6-8-21(9-7-19)34-32(38)23-11-10-22-24(28(23)33(34)39)15-25-29(26(35)14-18(4)31(25)37)27(22)20-12-16(2)30(36)17(3)13-20/h6-10,12-14,23-24,27-28,36H,5,11,15H2,1-4H3/t23-,24+,27-,28-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 521.61 g/mol, XLogP of 5.21, 3 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-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).