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

C33H25Br2ClN2O6 — CID 6653490

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653490) has the molecular formula C33H25Br2ClN2O6 and a molecular weight of 740.83 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653490
• Molecular Formula: C33H25Br2ClN2O6
• Molecular Weight: 740.83 g/mol
• Exact Mass: 737.98
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc([C@H]2C3=CC[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C33H25Br2ClN2O6/c1-44-23-14-21(26(34)27(35)28(23)39)25-18-10-11-19-24(30(41)37-29(19)40)20(18)13-22-31(42)38(17-9-5-8-16(36)12-17)32(43)33(22,25)15-6-3-2-4-7-15/h2-10,12,14,19-20,22,24-25,39H,11,13H2,1H3,(H,37,40,41)/t19-,20+,22-,24-,25+,33+/m0/s1
• InChIKey: YZKDPPFNXGAAAL-ODQDYRCVSA-N
• XLogP: 6.03
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.83
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653490) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)NC(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c(Br)c(Br)c1O.

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

The InChIKey is YZKDPPFNXGAAAL-ODQDYRCVSA-N. The full InChI is InChI=1S/C33H25Br2ClN2O6/c1-44-23-14-21(26(34)27(35)28(23)39)25-18-10-11-19-24(30(41)37-29(19)40)20(18)13-22-31(42)38(17-9-5-8-16(36)12-17)32(43)33(22,25)15-6-3-2-4-7-15/h2-10,12,14,19-20,22,24-25,39H,11,13H2,1H3,(H,37,40,41)/t19-,20+,22-,24-,25+,33+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 740.83 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).