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

• ChemBase ID: 225545
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(C1=Cc2c(OC1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C20H20O7/c1-2-25-18(23)9-15(20-19(24)16(22)8-14(10-21)27-20)13-7-12-5-3-4-6-17(12)26-11-13/h3-8,15,21,24H,2,9-11H2,1H3
• InChIKey: ZAKZUVXXZZIYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281455
• PubChem CID: 71753333

CALCULATED PROPERTIES

• Acid pKa: 4.9188643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6096748
• LogD (pH = 7.4): -0.7843965
• Log P: 1.2833303
• Molar Refractivity: 100.5367 cm^3
• Polarizability: 37.503685 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