methyl 2-[4-methyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]acetate

• ChemBase ID: 194418
• Molecular Formular: C16H16O6
• Molecular Mass: 304.29464
• Monoisotopic Mass: 304.09468823
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C
• InChI: InChI=1S/C16H16O6/c1-9(17)8-21-11-4-5-12-10(2)13(7-15(18)20-3)16(19)22-14(12)6-11/h4-6H,7-8H2,1-3H3
• InChIKey: GUTJOSVGVKUWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250328
• PubChem CID: 906810

CALCULATED PROPERTIES

• Acid pKa: 18.275213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3984632
• LogD (pH = 7.4): 1.3984632
• Log P: 1.3984632
• Molar Refractivity: 77.3221 cm^3
• Polarizability: 30.165264 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