2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

C31H25NO8 — CID 4046870

About 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid

2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 4046870) has the molecular formula C31H25NO8 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4046870
• Molecular Formula: C31H25NO8
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(C)c1)C1=CCC3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)C3C1C2
• InChI: InChI=1S/C31H25NO8/c1-13-9-15(3-8-22(13)33)25-17-6-7-19-26(20(17)12-21-23(34)10-14(2)28(36)27(21)25)30(38)32(29(19)37)16-4-5-18(31(39)40)24(35)11-16/h3-6,8-11,19-20,25-26,33,35H,7,12H2,1-2H3,(H,39,40)
• InChIKey: LDJFPTGDQUTXNO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 149.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 4046870) is 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(C)c1)C1=CCC3C(=O)N(c4ccc(C(=O)O)c(O)c4)C(=O)C3C1C2.

What is the InChIKey of 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is LDJFPTGDQUTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO8/c1-13-9-15(3-8-22(13)33)25-17-6-7-19-26(20(17)12-21-23(34)10-14(2)28(36)27(21)25)30(38)32(29(19)37)16-4-5-18(31(39)40)24(35)11-16/h3-6,8-11,19-20,25-26,33,35H,7,12H2,1-2H3,(H,39,40).

What are the key properties of 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid?

2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 539.54 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[6-(4-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4046870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).