2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

• ChemBase ID: 195047
• Molecular Formular: C19H20O7
• Molecular Mass: 360.3579
• Monoisotopic Mass: 360.12090298
• SMILES: c1(C(=O)Oc2c(c(c(c(c2)C)C(=O)O)O)C)c(c(c(cc1C)OC)C)O
• Canonical SMILES: COc1cc(C)c(c(c1C)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O
• InChI: InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)
• InChIKey: NMKBRSYSHBPUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

Database IDs

• PubChem SID: 164250957
• PubChem CID: 167666

CALCULATED PROPERTIES

• Acid pKa: 2.843391
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2781897
• LogD (pH = 7.4): 2.3898652
• Log P: 5.881148
• Molar Refractivity: 95.7069 cm^3
• Polarizability: 35.678913 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds