ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate

• ChemBase ID: 181152
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(cc1O)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C15H14O7/c1-2-21-15(20)13-4-3-9(22-13)7-12(19)14-10(17)5-8(16)6-11(14)18/h3-6,16-18H,2,7H2,1H3
• InChIKey: QOHKWIVDBHXSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164237062
• PubChem CID: 854592

CALCULATED PROPERTIES

• Acid pKa: 7.9410367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0935097
• LogD (pH = 7.4): 2.9854898
• Log P: 3.09507
• Molar Refractivity: 76.1677 cm^3
• Polarizability: 28.753834 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds