(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H38Br2N2O6 — CID 6638896

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638896) has the molecular formula C33H38Br2N2O6 and a molecular weight of 718.48 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6638896
• Molecular Formula: C33H38Br2N2O6
• Molecular Weight: 718.48 g/mol
• Exact Mass: 716.11
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([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@@H]23)c(Br)c(Br)c1O
• InChI: InChI=1S/C33H38Br2N2O6/c1-43-23-15-21(27(34)28(35)29(23)38)24-18-12-13-19-25(32(41)36(30(19)39)16-8-4-2-5-9-16)20(18)14-22-26(24)33(42)37(31(22)40)17-10-6-3-7-11-17/h12,15-17,19-20,22,24-26,38H,2-11,13-14H2,1H3/t19-,20+,22+,24+,25-,26+/m0/s1
• InChIKey: QBVNFUQDGLSKGB-WMMXBIDFSA-N
• XLogP: 6.23
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.48
LogP ≤ 5	6.23
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)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638896) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-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 (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([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@@H]23)c(Br)c(Br)c1O.

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

The InChIKey is QBVNFUQDGLSKGB-WMMXBIDFSA-N. The full InChI is InChI=1S/C33H38Br2N2O6/c1-43-23-15-21(27(34)28(35)29(23)38)24-18-12-13-19-25(32(41)36(30(19)39)16-8-4-2-5-9-16)20(18)14-22-26(24)33(42)37(31(22)40)17-10-6-3-7-11-17/h12,15-17,19-20,22,24-26,38H,2-11,13-14H2,1H3/t19-,20+,22+,24+,25-,26+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 718.48 g/mol, XLogP of 6.23, 4 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)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).