ethyl 5-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

• ChemBase ID: 181434
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1cc(CC)c(cc1O)O
• InChI: InChI=1S/C17H18O6/c1-3-10-7-12(15(20)9-13(10)18)14(19)8-11-5-6-16(23-11)17(21)22-4-2/h5-7,9,18,20H,3-4,8H2,1-2H3
• InChIKey: GRIXIWINDPCWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237344
• PubChem CID: 765927

CALCULATED PROPERTIES

• Acid pKa: 8.1090145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.705565
• LogD (pH = 7.4): 3.6295776
• Log P: 3.7066252
• Molar Refractivity: 83.829 cm^3
• Polarizability: 31.672403 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds