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

• ChemBase ID: 225640
• Molecular Formular: C14H20O6
• Molecular Mass: 284.305
• Monoisotopic Mass: 284.12598836
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C(C)C
• InChI: InChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3
• InChIKey: CLXMLXGHXQYTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281550
• PubChem CID: 71753420

CALCULATED PROPERTIES

• Acid pKa: 9.329631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9476383
• LogD (pH = 7.4): 0.942627
• Log P: 0.9477025
• Molar Refractivity: 75.0141 cm^3
• Polarizability: 28.159866 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds