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

• ChemBase ID: 225633
• Molecular Formular: C18H20O8
• Molecular Mass: 364.3466
• Monoisotopic Mass: 364.1158176
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(cc1)OC)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H20O8/c1-3-25-16(22)8-12(10-4-5-15(24-2)13(20)6-10)18-17(23)14(21)7-11(9-19)26-18/h4-7,12,19-20,23H,3,8-9H2,1-2H3
• InChIKey: VVAUTQCEZJTFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281543
• PubChem CID: 71753414

CALCULATED PROPERTIES

• Acid pKa: 8.888844
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.888505
• LogD (pH = 7.4): 0.87478954
• Log P: 0.8886822
• Molar Refractivity: 94.4036 cm^3
• Polarizability: 35.384727 Å^3
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds