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

• ChemBase ID: 181652
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(oc(C/C(=N/O)/c2c(cc(cc2)O)O)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)C/C(=N/O)/c1ccc(cc1O)O
• InChI: InChI=1S/C15H15NO6/c1-2-21-15(19)14-6-4-10(22-14)8-12(16-20)11-5-3-9(17)7-13(11)18/h3-7,17-18,20H,2,8H2,1H3/b16-12-
• InChIKey: FXMZORIQNOXYIA-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237562
• PubChem CID: 5901696

CALCULATED PROPERTIES

• Acid pKa: 6.2036376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0300515
• LogD (pH = 7.4): 0.9107761
• Log P: 2.108115
• Molar Refractivity: 78.0085 cm^3
• Polarizability: 29.454805 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds