2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C35H30N2O9 — CID 4076875

About 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4076875) has the molecular formula C35H30N2O9 and a molecular weight of 622.63 g/mol. Its IUPAC name is 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4076875
• Molecular Formula: C35H30N2O9
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.20
• IUPAC Name: 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C35H30N2O9/c1-35-24(31(41)37(34(35)45)17-7-4-3-5-8-17)16-23-19(28(35)22-9-6-10-26(46-2)29(22)39)13-14-21-27(23)32(42)36(30(21)40)18-11-12-20(33(43)44)25(38)15-18/h3-13,15,21,23-24,27-28,38-39H,14,16H2,1-2H3,(H,43,44)
• InChIKey: JDCZPKUORSEQLS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 161.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4076875) is 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is JDCZPKUORSEQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O9/c1-35-24(31(41)37(34(35)45)17-7-4-3-5-8-17)16-23-19(28(35)22-9-6-10-26(46-2)29(22)39)13-14-21-27(23)32(42)36(30(21)40)18-11-12-20(33(43)44)25(38)15-18/h3-13,15,21,23-24,27-28,38-39H,14,16H2,1-2H3,(H,43,44).

What are the key properties of 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 622.63 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4076875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).