methyl 2-{4-methyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}acetate

• ChemBase ID: 194585
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)C)C
• InChI: InChI=1S/C17H18O6/c1-9-13-6-5-12(22-11(3)10(2)18)7-15(13)23-17(20)14(9)8-16(19)21-4/h5-7,11H,8H2,1-4H3
• InChIKey: BKTAZUXBSBVSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-methyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{4-methyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]chromen-3-yl}acetate

Database IDs

• PubChem SID: 164250495
• PubChem CID: 4639881

CALCULATED PROPERTIES

• Acid pKa: 18.155725
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9672275
• LogD (pH = 7.4): 1.9672275
• Log P: 1.9672275
• Molar Refractivity: 81.816 cm^3
• Polarizability: 31.995825 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds