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

• ChemBase ID: 182703
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)cc(c(c2)O)CC
• InChI: InChI=1S/C19H18O6/c1-4-11-8-12-16(9-13(11)20)24-10(3)17(18(12)21)14-6-7-15(25-14)19(22)23-5-2/h6-9,20H,4-5H2,1-3H3
• InChIKey: SUIRYMVHONJRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238613
• PubChem CID: 6288475

CALCULATED PROPERTIES

• Acid pKa: 6.6926594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.507774
• LogD (pH = 7.4): 2.7640753
• Log P: 3.5345986
• Molar Refractivity: 92.2247 cm^3
• Polarizability: 34.506756 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