ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}propanoate

• ChemBase ID: 193354
• Molecular Formular: C20H24O6
• Molecular Mass: 360.40096
• Monoisotopic Mass: 360.15728849
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)C)C
• InChI: InChI=1S/C20H24O6/c1-6-24-18(22)10-8-16-11(2)15-7-9-17(25-14(5)13(4)21)12(3)19(15)26-20(16)23/h7,9,14H,6,8,10H2,1-5H3
• InChIKey: MYFVCQVAOKEMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]chromen-3-yl}propanoate

Database IDs

• PubChem SID: 164249264
• PubChem CID: 2937375

CALCULATED PROPERTIES

• Acid pKa: 18.155409
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2820256
• LogD (pH = 7.4): 3.2820256
• Log P: 3.2820256
• Molar Refractivity: 96.2068 cm^3
• Polarizability: 37.423286 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds