methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

• ChemBase ID: 183229
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: c1(oc(c(c1)CC(=O)c1c(cc(cc1)O)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)CC(=O)c1ccc(cc1O)O)C
• InChI: InChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3
• InChIKey: BQEVMKGLERGRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

Database IDs

• PubChem SID: 164239139
• PubChem CID: 586512

CALCULATED PROPERTIES

• Acid pKa: 7.8564496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.669493
• LogD (pH = 7.4): 2.5418646
• Log P: 2.6713874
• Molar Refractivity: 74.7104 cm^3
• Polarizability: 28.017265 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds