ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase ID: 225650
• Molecular Formular: C16H19NO7
• Molecular Mass: 337.32456
• Monoisotopic Mass: 337.11615195
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1c(onc1C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(C)noc1C)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C16H19NO7/c1-4-22-13(20)6-11(14-8(2)17-24-9(14)3)16-15(21)12(19)5-10(7-18)23-16/h5,11,18,21H,4,6-7H2,1-3H3
• InChIKey: FOGWVGZCAOCTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC Traditional name: ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

Database IDs

• PubChem SID: 164281560
• PubChem CID: 71753429

CALCULATED PROPERTIES

• Acid pKa: 8.753378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.045107313
• LogD (pH = 7.4): 0.026566187
• Log P: 0.045395657
• Molar Refractivity: 87.1427 cm^3
• Polarizability: 31.825533 Å^3
• Polar Surface Area: 119.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds