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

• ChemBase ID: 225580
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc2c(nccc2)cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3
• InChIKey: HZSHHQBSBIYTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281490
• PubChem CID: 71753365

CALCULATED PROPERTIES

• Acid pKa: 9.162595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4707122
• LogD (pH = 7.4): 1.4996463
• Log P: 1.5075734
• Molar Refractivity: 99.8808 cm^3
• Polarizability: 38.76149 Å^3
• Polar Surface Area: 105.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds