2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid

C31H26O10 — CID 134814411

About 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid

2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid (PubChem CID 134814411) has the molecular formula C31H26O10 and a molecular weight of 558.54 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid
• PubChem CID: 134814411
• Molecular Formula: C31H26O10
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid
• SMILES: COc1cccc(Oc2c(O)cc(C)cc2CC(=O)c2cc(C)cc(O)c2C(=O)c2c(O)cccc2O)c1C(=O)O
• InChI: InChI=1S/C31H26O10/c1-15-10-17(30(23(36)13-15)41-25-9-5-8-24(40-3)28(25)31(38)39)14-21(34)18-11-16(2)12-22(35)26(18)29(37)27-19(32)6-4-7-20(27)33/h4-13,32-33,35-36H,14H2,1-3H3,(H,38,39)
• InChIKey: PLKVFYJFTBGEFR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid?

The IUPAC name of 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid (CID 134814411) is 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid?

The canonical SMILES for 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid is COc1cccc(Oc2c(O)cc(C)cc2CC(=O)c2cc(C)cc(O)c2C(=O)c2c(O)cccc2O)c1C(=O)O.

What is the InChIKey of 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid?

The InChIKey is PLKVFYJFTBGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O10/c1-15-10-17(30(23(36)13-15)41-25-9-5-8-24(40-3)28(25)31(38)39)14-21(34)18-11-16(2)12-22(35)26(18)29(37)27-19(32)6-4-7-20(27)33/h4-13,32-33,35-36H,14H2,1-3H3,(H,38,39).

What are the key properties of 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid?

2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid has a molecular weight of 558.54 g/mol, XLogP of 5.28, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-2-oxoethyl]-6-hydroxy-4-methylphenoxy]-6-methoxybenzoic acid is sourced from PubChem (CID 134814411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).