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

C30H27Cl3N2O7 — CID 4641233

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

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4641233) has the molecular formula C30H27Cl3N2O7 and a molecular weight of 633.91 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4641233
• Molecular Formula: C30H27Cl3N2O7
• Molecular Weight: 633.91 g/mol
• Exact Mass: 632.09
• IUPAC Name: 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(OC)c1O
• InChI: InChI=1S/C30H27Cl3N2O7/c1-13-5-6-15(11-19(13)31)35-25(37)17-8-7-16-18(22(17)26(35)38)12-29(32)27(39)34(2)28(40)30(29,33)23(16)14-9-20(41-3)24(36)21(10-14)42-4/h5-7,9-11,17-18,22-23,36H,8,12H2,1-4H3
• InChIKey: QZYKKATWXBMXCR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4641233) is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-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-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)cc(OC)c1O.

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

The InChIKey is QZYKKATWXBMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N2O7/c1-13-5-6-15(11-19(13)31)35-25(37)17-8-7-16-18(22(17)26(35)38)12-29(32)27(39)34(2)28(40)30(29,33)23(16)14-9-20(41-3)24(36)21(10-14)42-4/h5-7,9-11,17-18,22-23,36H,8,12H2,1-4H3.

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

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 633.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).