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

C35H32N2O5 — CID 6658105

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658105) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-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)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6658105
• Molecular Formula: C35H32N2O5
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc(C)c1O
• InChI: InChI=1S/C35H32N2O5/c1-19-16-21(17-20(2)30(19)38)29-24-14-15-25-28(33(41)36(31(25)39)22-10-6-4-7-11-22)26(24)18-27-32(40)37(34(42)35(27,29)3)23-12-8-5-9-13-23/h4-14,16-17,25-29,38H,15,18H2,1-3H3/t25-,26+,27-,28-,29-,35+/m0/s1
• InChIKey: DANGUWRCHRMAIL-RKISYHPKSA-N
• XLogP: 5.44
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-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)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658105) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-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)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-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)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc(C)c1O.

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

The InChIKey is DANGUWRCHRMAIL-RKISYHPKSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-19-16-21(17-20(2)30(19)38)29-24-14-15-25-28(33(41)36(31(25)39)22-10-6-4-7-11-22)26(24)18-27-32(40)37(34(42)35(27,29)3)23-12-8-5-9-13-23/h4-14,16-17,25-29,38H,15,18H2,1-3H3/t25-,26+,27-,28-,29-,35+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 560.65 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).