2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H29NO6 — CID 4649893

About 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4649893) has the molecular formula C32H29NO6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4649893
• Molecular Formula: C32H29NO6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O
• InChI: InChI=1S/C32H29NO6/c1-3-39-25-11-7-10-20(30(25)36)26-19-12-13-21-27(22(19)15-23-24(34)14-17(2)29(35)28(23)26)32(38)33(31(21)37)16-18-8-5-4-6-9-18/h4-12,14,21-22,26-27,36H,3,13,15-16H2,1-2H3
• InChIKey: BIJCFWVCLGTJRS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.42
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 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4649893) is 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c1O.

What is the InChIKey of 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is BIJCFWVCLGTJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO6/c1-3-39-25-11-7-10-20(30(25)36)26-19-12-13-21-27(22(19)15-23-24(34)14-17(2)29(35)28(23)26)32(38)33(31(21)37)16-18-8-5-4-6-9-18/h4-12,14,21-22,26-27,36H,3,13,15-16H2,1-2H3.

What are the key properties of 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-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 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4649893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).