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

C31H25NO8 — CID 4155281

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

3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 4155281) has the molecular formula C31H25NO8 and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[6-(2-hydroxy-6-methoxyphenyl)-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: 3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4155281
• Molecular Formula: C31H25NO8
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O
• InChI: InChI=1S/C31H25NO8/c1-14-11-22(34)20-13-19-17(25(26(20)28(14)35)27-21(33)7-4-8-23(27)40-2)9-10-18-24(19)30(37)32(29(18)36)16-6-3-5-15(12-16)31(38)39/h3-9,11-12,18-19,24-25,33H,10,13H2,1-2H3,(H,38,39)
• InChIKey: PQNCNLJBROJTJF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
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 3-[6-(2-hydroxy-6-methoxyphenyl)-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 3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 4155281) is 3-[6-(2-hydroxy-6-methoxyphenyl)-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 3-[6-(2-hydroxy-6-methoxyphenyl)-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 3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O.

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

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

3-[6-(2-hydroxy-6-methoxyphenyl)-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 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-hydroxy-6-methoxyphenyl)-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 4155281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).