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

• ChemBase ID: 184561
• Molecular Formular: C19H18O7
• Molecular Mass: 358.34202
• Monoisotopic Mass: 358.10525292
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)cc(c(c2)OC)CC
• InChI: InChI=1S/C19H18O7/c1-4-10-8-11-15(9-14(10)23-3)26-19(22)16(17(11)20)12-6-7-13(25-12)18(21)24-5-2/h6-9,20H,4-5H2,1-3H3
• InChIKey: PRJMXDUROWQFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240471
• PubChem CID: 54692902

CALCULATED PROPERTIES

• Acid pKa: 5.002686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234766
• LogD (pH = 7.4): 0.5763263
• Log P: 2.838752
• Molar Refractivity: 93.0407 cm^3
• Polarizability: 35.311813 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds