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

• ChemBase ID: 225681
• Molecular Formular: C15H22O6
• Molecular Mass: 298.33158
• Monoisotopic Mass: 298.14163842
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)CCCC
• Canonical SMILES: CCCCC(c1oc(CO)cc(=O)c1O)CC(=O)OCC
• InChI: InChI=1S/C15H22O6/c1-3-5-6-10(7-13(18)20-4-2)15-14(19)12(17)8-11(9-16)21-15/h8,10,16,19H,3-7,9H2,1-2H3
• InChIKey: FAUIRPXLEJCMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281591
• PubChem CID: 71753459

CALCULATED PROPERTIES

• Acid pKa: 9.38069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5497637
• LogD (pH = 7.4): 1.5453053
• Log P: 1.5498208
• Molar Refractivity: 79.6675 cm^3
• Polarizability: 29.987848 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds