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

C26H28Cl2N2O5 — CID 3612353

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

6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3612353) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3612353
• Molecular Formula: C26H28Cl2N2O5
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.14
• IUPAC Name: 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cc(C)c(O)c(C)c3)C2C1=O
• InChI: InChI=1S/C26H28Cl2N2O5/c1-5-8-30-21(32)16-7-6-15-17(18(16)22(30)33)11-25(27)23(34)29(4)24(35)26(25,28)19(15)14-9-12(2)20(31)13(3)10-14/h6,9-10,16-19,31H,5,7-8,11H2,1-4H3
• InChIKey: AJGUFMWARBELHH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3612353) is 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-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-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cc(C)c(O)c(C)c3)C2C1=O.

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

The InChIKey is AJGUFMWARBELHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-5-8-30-21(32)16-7-6-15-17(18(16)22(30)33)11-25(27)23(34)29(4)24(35)26(25,28)19(15)14-9-12(2)20(31)13(3)10-14/h6,9-10,16-19,31H,5,7-8,11H2,1-4H3.

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

6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 519.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3612353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).