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

• ChemBase ID: 181654
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)O)CCC
• InChI: InChI=1S/C19H18O6/c1-3-5-11-8-12-17(9-14(11)20)24-10-13(18(12)21)15-6-7-16(25-15)19(22)23-4-2/h6-10,20H,3-5H2,1-2H3
• InChIKey: INYUCQJYWDBHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237564
• PubChem CID: 5394374

CALCULATED PROPERTIES

• Acid pKa: 6.68822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.750003
• LogD (pH = 7.4): 3.0030148
• Log P: 3.7770944
• Molar Refractivity: 91.0066 cm^3
• Polarizability: 34.506985 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds