(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H32N2O6 — CID 6658221

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658221) has the molecular formula C36H32N2O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6658221
• Molecular Formula: C36H32N2O6
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccccc5)C(=O)[C@@]3(C)[C@H]4c3ccc(O)cc3OC)C2=O)cc1
• InChI: InChI=1S/C36H32N2O6/c1-4-20-10-12-22(13-11-20)37-32(40)26-17-16-24-27(30(26)34(37)42)19-28-33(41)38(21-8-6-5-7-9-21)35(43)36(28,2)31(24)25-15-14-23(39)18-29(25)44-3/h4-16,18,26-28,30-31,39H,1,17,19H2,2-3H3/t26-,27+,28-,30-,31+,36+/m0/s1
• InChIKey: NPYJENPYISFUDX-JEXHSIECSA-N
• XLogP: 5.48
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658221) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccccc5)C(=O)[C@@]3(C)[C@H]4c3ccc(O)cc3OC)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NPYJENPYISFUDX-JEXHSIECSA-N. The full InChI is InChI=1S/C36H32N2O6/c1-4-20-10-12-22(13-11-20)37-32(40)26-17-16-24-27(30(26)34(37)42)19-28-33(41)38(21-8-6-5-7-9-21)35(43)36(28,2)31(24)25-15-14-23(39)18-29(25)44-3/h4-16,18,26-28,30-31,39H,1,17,19H2,2-3H3/t26-,27+,28-,30-,31+,36+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 588.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).