6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C23H24N2O6 — CID 5109576

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

6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5109576) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5109576
• Molecular Formula: C23H24N2O6
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.16
• IUPAC Name: 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(C)C(=O)C32)c(O)c1
• InChI: InChI=1S/C23H24N2O6/c1-24-20(27)13-7-6-11-14(18(13)22(24)29)9-15-19(23(30)25(2)21(15)28)17(11)12-5-4-10(31-3)8-16(12)26/h4-6,8,13-15,17-19,26H,7,9H2,1-3H3
• InChIKey: PMTVSGVQGCUVCZ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	1.30
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 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5109576) is 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(C)C(=O)C32)c(O)c1.

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

The InChIKey is PMTVSGVQGCUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-24-20(27)13-7-6-11-14(18(13)22(24)29)9-15-19(23(30)25(2)21(15)28)17(11)12-5-4-10(31-3)8-16(12)26/h4-6,8,13-15,17-19,26H,7,9H2,1-3H3.

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

6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 424.45 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-4-methoxyphenyl)-2,8-dimethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5109576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).