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

C32H29NO6 — CID 6665668

About (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-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-(4-ethylphenyl)-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 6665668) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 6665668
• Molecular Formula: C32H29NO6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-8-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](c5ccc(O)cc5OC)C5=C(C[C@H]43)C(=O)C=C(C)C5=O)C2=O)cc1
• InChI: InChI=1S/C32H29NO6/c1-4-17-5-7-18(8-6-17)33-31(37)22-12-11-20-23(28(22)32(33)38)15-24-25(35)13-16(2)30(36)29(24)27(20)21-10-9-19(34)14-26(21)39-3/h5-11,13-14,22-23,27-28,34H,4,12,15H2,1-3H3/t22-,23+,27+,28-/m0/s1
• InChIKey: XOUHEMAABJZXOO-YRXNKSPZSA-N
• XLogP: 4.60
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.60
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-(4-ethylphenyl)-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-(4-ethylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665668) is (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-8-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](c5ccc(O)cc5OC)C5=C(C[C@H]43)C(=O)C=C(C)C5=O)C2=O)cc1.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-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 XOUHEMAABJZXOO-YRXNKSPZSA-N. The full InChI is InChI=1S/C32H29NO6/c1-4-17-5-7-18(8-6-17)33-31(37)22-12-11-20-23(28(22)32(33)38)15-24-25(35)13-16(2)30(36)29(24)27(20)21-10-9-19(34)14-26(21)39-3/h5-11,13-14,22-23,27-28,34H,4,12,15H2,1-3H3/t22-,23+,27+,28-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-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-(4-ethylphenyl)-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 523.59 g/mol, XLogP of 4.60, 4 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-(4-ethylphenyl)-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 6665668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).