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

• ChemBase ID: 225631
• Molecular Formular: C21H26O7
• Molecular Mass: 390.42694
• Monoisotopic Mass: 390.16785317
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(OCC(C)C)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cccc(c1)OCC(C)C
• InChI: InChI=1S/C21H26O7/c1-4-26-19(24)10-17(21-20(25)18(23)9-16(11-22)28-21)14-6-5-7-15(8-14)27-12-13(2)3/h5-9,13,17,22,25H,4,10-12H2,1-3H3
• InChIKey: SIFIPLXTHBUXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281541
• PubChem CID: 71753412

CALCULATED PROPERTIES

• Acid pKa: 9.008371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.436416
• LogD (pH = 7.4): 2.4259827
• Log P: 2.4365506
• Molar Refractivity: 106.1669 cm^3
• Polarizability: 40.226917 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds