ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(2H3)methoxyphenyl]acetate

• ChemBase ID: 166788
• Molecular Formular: C15H18O7
• Molecular Mass: 310.29922
• Monoisotopic Mass: 310.10525292
• SMILES: c1c(c(cc(c1)C(C(=O)OCC)OC(=O)C)OC)OC(=O)C
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)OC)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H18O7/c1-5-20-15(18)14(22-10(3)17)11-6-7-12(21-9(2)16)13(8-11)19-4/h6-8,14H,5H2,1-4H3
• InChIKey: MYSPBIJSPHHIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(^2H₃)methoxyphenyl]acetate
• IUPAC Traditional name: ethyl 2-(acetyloxy)-2-[4-(acetyloxy)-3-(^2H₃)methoxyphenyl]acetate
• Synonyms: 4-Hydroxy-3-methoxy-mandelic Acid-d3 Ethyl Ester Diacetate; α,4-Diacetoxy-3-methoxy-benzeneacetic Acid-d3 Ethyl Ester; α,4-Di-O-acetyl Vanillylmandelic Acid-d3 Ethyl Ester

Database IDs

• PubChem SID: 162260921
• PubChem CID: 71315882

CALCULATED PROPERTIES

• Acid pKa: 18.641985
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2892528
• LogD (pH = 7.4): 1.2892528
• Log P: 1.2892528
• Molar Refractivity: 74.9686 cm^3
• Polarizability: 29.964972 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless OIl

DETAILS

Toronto Research Chemicals - D414802

Labelled Homovanillic Acid intermediate.