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

C35H32N2O6 — CID 4151079

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

2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4151079) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4151079
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C2CC2C(=O)N(Cc3ccccc3)C(=O)C21
• InChI: InChI=1S/C35H32N2O6/c1-43-28-16-22(38)12-13-24(28)29-23-14-15-25-30(34(41)36(32(25)39)18-20-8-4-2-5-9-20)26(23)17-27-31(29)35(42)37(33(27)40)19-21-10-6-3-7-11-21/h2-14,16,25-27,29-31,38H,15,17-19H2,1H3
• InChIKey: VYCCYLNMMYVFEO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.44
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 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4151079) is 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C2CC2C(=O)N(Cc3ccccc3)C(=O)C21.

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

The InChIKey is VYCCYLNMMYVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-43-28-16-22(38)12-13-24(28)29-23-14-15-25-30(34(41)36(32(25)39)18-20-8-4-2-5-9-20)26(23)17-27-31(29)35(42)37(33(27)40)19-21-10-6-3-7-11-21/h2-14,16,25-27,29-31,38H,15,17-19H2,1H3.

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

2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 576.65 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dibenzyl-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4151079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).