methyl 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate

• ChemBase ID: 119803
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C14H16O5/c1-14(2)7-11(15)10-5-4-9(6-12(10)19-14)18-8-13(16)17-3/h4-6H,7-8H2,1-3H3
• InChIKey: ZBDLJPRNMKLOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetate
• Synonyms: methyl 2-((2,2-dimethyl-4-oxochroman-7-yl)oxy)acetate

Database IDs

• PubChem SID: 162107923
• PubChem CID: 15616950

CALCULATED PROPERTIES

• Acid pKa: 15.171036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4749216
• LogD (pH = 7.4): 1.4749216
• Log P: 1.4749216
• Molar Refractivity: 67.4382 cm^3
• Polarizability: 26.549816 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true