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

C25H24N2O10 — CID 4526236

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

dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate (PubChem CID 4526236) has the molecular formula C25H24N2O10 and a molecular weight of 512.47 g/mol. Its IUPAC name is dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
• PubChem CID: 4526236
• Molecular Formula: C25H24N2O10
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.14
• IUPAC Name: dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(C(=O)OC)C(=O)C4C3c3c(O)cccc3OC)C2C1=O
• InChI: InChI=1S/C25H24N2O10/c1-35-15-6-4-5-14(28)19(15)17-10-7-8-11-16(22(31)26(20(11)29)24(33)36-2)12(10)9-13-18(17)23(32)27(21(13)30)25(34)37-3/h4-7,11-13,16-18,28H,8-9H2,1-3H3
• InChIKey: RKBDJVXQBDEQMP-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 156.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate (CID 4526236) is dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate.

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

The canonical SMILES for dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(C(=O)OC)C(=O)C4C3c3c(O)cccc3OC)C2C1=O.

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

The InChIKey is RKBDJVXQBDEQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O10/c1-35-15-6-4-5-14(28)19(15)17-10-7-8-11-16(22(31)26(20(11)29)24(33)36-2)12(10)9-13-18(17)23(32)27(21(13)30)25(34)37-3/h4-7,11-13,16-18,28H,8-9H2,1-3H3.

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

dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate has a molecular weight of 512.47 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate is sourced from PubChem (CID 4526236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).