3-[6-(4-hydroxy-2-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 3332133

About 3-[6-(4-hydroxy-2-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-(4-hydroxy-2-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 3332133) has the molecular formula C31H25NO8 and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[6-(4-hydroxy-2-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-(4-hydroxy-2-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: 3332133
• Molecular Formula: C31H25NO8
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-[6-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O
• InChI: InChI=1S/C31H25NO8/c1-14-10-23(34)22-13-21-18(25(27(22)28(14)35)19-7-6-17(33)12-24(19)40-2)8-9-20-26(21)30(37)32(29(20)36)16-5-3-4-15(11-16)31(38)39/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3,(H,38,39)
• InChIKey: DZBDZINXONCIRR-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-(4-hydroxy-2-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 3332133) is 3-[6-(4-hydroxy-2-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-(4-hydroxy-2-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-(4-hydroxy-2-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C2CC2=C1C(=O)C(C)=CC2=O.

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

What are the key properties of 3-[6-(4-hydroxy-2-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-(4-hydroxy-2-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-(4-hydroxy-2-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 3332133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).