6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H32N2O7 — CID 3427083

About 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3427083) has the molecular formula C36H32N2O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3427083
• Molecular Formula: C36H32N2O7
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.22
• IUPAC Name: 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C23)cc(OC)c1O
• InChI: InChI=1S/C36H32N2O7/c1-44-28-17-20(18-29(45-2)32(28)39)13-14-24-23-15-16-25-31(36(43)37(33(25)40)21-9-5-3-6-10-21)26(23)19-27-30(24)35(42)38(34(27)41)22-11-7-4-8-12-22/h3-15,17-18,24-27,30-31,39H,16,19H2,1-2H3
• InChIKey: WXTDSEXDYVBJES-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3427083) is 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C23)cc(OC)c1O.

What is the InChIKey of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WXTDSEXDYVBJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O7/c1-44-28-17-20(18-29(45-2)32(28)39)13-14-24-23-15-16-25-31(36(43)37(33(25)40)21-9-5-3-6-10-21)26(23)19-27-30(24)35(42)38(34(27)41)22-11-7-4-8-12-22/h3-15,17-18,24-27,30-31,39H,16,19H2,1-2H3.

What are the key properties of 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 604.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3427083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).