6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H24Cl2N2O6 — CID 3514887

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

6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3514887) has the molecular formula C28H24Cl2N2O6 and a molecular weight of 555.41 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3514887
• Molecular Formula: C28H24Cl2N2O6
• Molecular Weight: 555.41 g/mol
• Exact Mass: 554.10
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(O)c1
• InChI: InChI=1S/C28H24Cl2N2O6/c1-31-25(36)27(29)13-19-16(22(28(27,30)26(31)37)17-9-8-15(38-2)12-20(17)33)10-11-18-21(19)24(35)32(23(18)34)14-6-4-3-5-7-14/h3-10,12,18-19,21-22,33H,11,13H2,1-2H3
• InChIKey: LCJCPFFYMSBHSF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3514887) is 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(O)c1.

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

The InChIKey is LCJCPFFYMSBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O6/c1-31-25(36)27(29)13-19-16(22(28(27,30)26(31)37)17-9-8-15(38-2)12-20(17)33)10-11-18-21(19)24(35)32(23(18)34)14-6-4-3-5-7-14/h3-10,12,18-19,21-22,33H,11,13H2,1-2H3.

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

6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 555.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3514887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).