ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(5-phenylfuran-2-yl)propanoate

• ChemBase ID: 225543
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1oc(cc1)c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C21H20O7/c1-2-26-19(24)11-15(21-20(25)16(23)10-14(12-22)27-21)18-9-8-17(28-18)13-6-4-3-5-7-13/h3-10,15,22,25H,2,11-12H2,1H3
• InChIKey: CYRLJZBJIPTIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(5-phenylfuran-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(5-phenylfuran-2-yl)propanoate

Database IDs

• PubChem SID: 164281453
• PubChem CID: 71753331

CALCULATED PROPERTIES

• Acid pKa: 9.008882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8629067
• LogD (pH = 7.4): 1.8524855
• Log P: 1.8630412
• Molar Refractivity: 103.4193 cm^3
• Polarizability: 39.972736 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds