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

• ChemBase ID: 225732
• Molecular Formular: C21H22O7
• Molecular Mass: 386.39518
• Monoisotopic Mass: 386.13655304
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(C1=Cc2c(OC1C)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1=Cc2ccccc2OC1C
• InChI: InChI=1S/C21H22O7/c1-3-26-19(24)10-16(21-20(25)17(23)9-14(11-22)28-21)15-8-13-6-4-5-7-18(13)27-12(15)2/h4-9,12,16,22,25H,3,10-11H2,1-2H3
• InChIKey: RFRUVWQTFZXPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281642
• PubChem CID: 71753508

CALCULATED PROPERTIES

• Acid pKa: 4.8365884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9616209
• LogD (pH = 7.4): -0.3974085
• Log P: 1.6999054
• Molar Refractivity: 104.9555 cm^3
• Polarizability: 39.336285 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds