3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

• ChemBase ID: 183179
• Molecular Formular: C19H16O11
• Molecular Mass: 420.32374
• Monoisotopic Mass: 420.06926133
• SMILES: c1(c(c(c(c(c1C)OC(=O)c1c(c(c(cc1C)OC)C(=O)O)O)O)C=O)O)C(=O)O
• Canonical SMILES: COc1cc(C)c(c(c1C(=O)O)O)C(=O)Oc1c(O)c(C=O)c(c(c1C)C(=O)O)O
• InChI: InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)
• InChIKey: RNCJCRJLNVRWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid
• IUPAC Traditional name: 3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

Database IDs

• PubChem SID: 164239089
• PubChem CID: 4316933

CALCULATED PROPERTIES

• Acid pKa: 2.2281091
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.8021286
• LogD (pH = 7.4): -0.50081086
• Log P: 6.520825
• Molar Refractivity: 101.4456 cm^3
• Polarizability: 37.263355 Å^3
• Polar Surface Area: 187.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Genuine Natural Compounds