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

• ChemBase ID: 202800
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)cc(c(c2)OC)CCC
• InChI: InChI=1S/C20H20O7/c1-4-6-11-9-12-16(10-15(11)24-3)27-20(23)17(18(12)21)13-7-8-14(26-13)19(22)25-5-2/h7-10,21H,4-6H2,1-3H3
• InChIKey: SIQUVPQVKPGTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258710
• PubChem CID: 54692900

CALCULATED PROPERTIES

• Acid pKa: 5.0647755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7140467
• LogD (pH = 7.4): 1.0668148
• Log P: 3.2833207
• Molar Refractivity: 97.6417 cm^3
• Polarizability: 37.141674 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds