ethyl 5-(4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 184139
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)ccc(c2)OC
• InChI: InChI=1S/C17H14O7/c1-3-22-16(19)12-7-6-11(23-12)14-15(18)10-5-4-9(21-2)8-13(10)24-17(14)20/h4-8,18H,3H2,1-2H3
• InChIKey: GAYRPJNMWJIRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)furan-2-carboxylate

Database IDs

• PubChem SID: 164240049
• PubChem CID: 54690166

CALCULATED PROPERTIES

• Acid pKa: 4.818534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1202257
• LogD (pH = 7.4): -0.5073448
• Log P: 1.880762
• Molar Refractivity: 83.3985 cm^3
• Polarizability: 31.729586 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds