ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-methyl-2-oxo-2H-chromen-5-yl}oxy)propanoate

• ChemBase ID: 180814
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)OCC)C)OC(C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C(Oc1cc(OC(C(=O)OCC)C)c2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H24O8/c1-6-24-19(22)12(4)26-14-9-15(27-13(5)20(23)25-7-2)18-11(3)8-17(21)28-16(18)10-14/h8-10,12-13H,6-7H2,1-5H3
• InChIKey: GMPBVNFEZAJVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-methyl-2-oxo-2H-chromen-5-yl}oxy)propanoate
• IUPAC Traditional name: ethyl 2-({7-[(1-ethoxy-1-oxopropan-2-yl)oxy]-4-methyl-2-oxochromen-5-yl}oxy)propanoate

Database IDs

• PubChem SID: 164236724
• PubChem CID: 4315151

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8663108
• LogD (pH = 7.4): 2.8663108
• Log P: 2.8663108
• Molar Refractivity: 98.9494 cm^3
• Polarizability: 38.935463 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds