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

• ChemBase ID: 188852
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(c(Cc2c(c(C(=O)O)cc(c2)C)O)cc(c1)C)O)C(=O)O
• Canonical SMILES: Cc1cc(Cc2cc(C)cc(c2O)C(=O)O)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H16O6/c1-8-3-10(14(18)12(5-8)16(20)21)7-11-4-9(2)6-13(15(11)19)17(22)23/h3-6,18-19H,7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: DWSMPYCNEIBXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244762
• PubChem CID: 904666

CALCULATED PROPERTIES

• Acid pKa: 2.4732788
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.22631988
• LogD (pH = 7.4): -1.8920692
• Log P: 5.099918
• Molar Refractivity: 84.3518 cm^3
• Polarizability: 31.146524 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