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

• ChemBase ID: 225697
• Molecular Formular: C17H24O6
• Molecular Mass: 324.36886
• Monoisotopic Mass: 324.15728849
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1CCCCC1
• InChI: InChI=1S/C17H24O6/c1-2-22-15(20)9-13(11-6-4-3-5-7-11)17-16(21)14(19)8-12(10-18)23-17/h8,11,13,18,21H,2-7,9-10H2,1H3
• InChIKey: HMRYFEKMILSXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281607
• PubChem CID: 71753475

CALCULATED PROPERTIES

• Acid pKa: 9.378516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8176252
• LogD (pH = 7.4): 1.8131446
• Log P: 1.8176826
• Molar Refractivity: 87.0149 cm^3
• Polarizability: 32.93385 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