ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase ID: 225660
• Molecular Formular: C19H22O9
• Molecular Mass: 394.37258
• Monoisotopic Mass: 394.12638228
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H22O9/c1-4-27-16(22)8-12(19-17(23)13(21)7-11(9-20)28-19)10-5-14(25-2)18(24)15(6-10)26-3/h5-7,12,20,23-24H,4,8-9H2,1-3H3
• InChIKey: NNXPKDALTADKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

Database IDs

• PubChem SID: 164281570
• PubChem CID: 71753439

CALCULATED PROPERTIES

• Acid pKa: 8.729839
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.7307557
• LogD (pH = 7.4): 0.7110253
• Log P: 0.7310109
• Molar Refractivity: 100.8668 cm^3
• Polarizability: 37.93871 Å^3
• Polar Surface Area: 131.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds