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

C33H29NO7 — CID 6664225

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

(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664225) has the molecular formula C33H29NO7 and a molecular weight of 551.60 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6664225
• Molecular Formula: C33H29NO7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.19
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5c(OC)cc(O)cc5OC)C5=C(C[C@H]43)C(=O)C(C)=CC5=O)C2=O)cc1
• InChI: InChI=1S/C33H29NO7/c1-5-17-6-8-18(9-7-17)34-32(38)21-11-10-20-22(27(21)33(34)39)15-23-28(24(36)12-16(2)31(23)37)29(20)30-25(40-3)13-19(35)14-26(30)41-4/h5-10,12-14,21-22,27,29,35H,1,11,15H2,2-4H3/t21-,22+,27-,29-/m0/s1
• InChIKey: VYTSXYIDTNGEFQ-GDCVQUFQSA-N
• XLogP: 4.69
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664225) is (3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5c(OC)cc(O)cc5OC)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-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VYTSXYIDTNGEFQ-GDCVQUFQSA-N. The full InChI is InChI=1S/C33H29NO7/c1-5-17-6-8-18(9-7-17)34-32(38)21-11-10-20-22(27(21)33(34)39)15-23-28(24(36)12-16(2)31(23)37)29(20)30-25(40-3)13-19(35)14-26(30)41-4/h5-10,12-14,21-22,27,29,35H,1,11,15H2,2-4H3/t21-,22+,27-,29-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 551.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).