ethyl 5-(6-ethyl-7-hydroxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 182764
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)O)CC
• InChI: InChI=1S/C18H16O6/c1-3-10-7-11-16(8-13(10)19)23-9-12(17(11)20)14-5-6-15(24-14)18(21)22-4-2/h5-9,19H,3-4H2,1-2H3
• InChIKey: XHXVBQYZZURGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(6-ethyl-7-hydroxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(6-ethyl-7-hydroxy-4-oxochromen-3-yl)furan-2-carboxylate

Database IDs

• PubChem SID: 164238674
• PubChem CID: 5557226

CALCULATED PROPERTIES

• Acid pKa: 6.700802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3061843
• LogD (pH = 7.4): 2.5685132
• Log P: 3.3325257
• Molar Refractivity: 86.4056 cm^3
• Polarizability: 32.67533 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds