5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

• ChemBase ID: 188791
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(c(cc(c1)Cc1cc(c(c(c1)C)O)C(=O)O)C)O)C(=O)O
• Canonical SMILES: Cc1cc(Cc2cc(C)c(c(c2)C(=O)O)O)cc(c1O)C(=O)O
• InChI: InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
• IUPAC Traditional name: 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

Database IDs

• PubChem SID: 164244701
• PubChem CID: 17413

CALCULATED PROPERTIES

• Acid pKa: 2.4733734
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.22616129
• LogD (pH = 7.4): -1.8920717
• Log P: 5.099918
• Molar Refractivity: 84.3518 cm^3
• Polarizability: 31.147087 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds