2-acetyl-3,5-dihydroxyphenyl acetate

• ChemBase ID: 158981
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(cc(c(c(c1)O)C(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)Oc1cc(O)cc(c1C(=O)C)O
• InChI: InChI=1S/C10H10O5/c1-5(11)10-8(14)3-7(13)4-9(10)15-6(2)12/h3-4,13-14H,1-2H3
• InChIKey: NJCUKDFYGDWNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-3,5-dihydroxyphenyl acetate
• IUPAC Traditional name: 2-acetyl-3,5-dihydroxyphenyl acetate
• Synonyms: 1-[2-(Acetyloxy)-4,6-dihydroxyphenyl]ethanone; 5-Acetyloxy-4-acetyl-resorcinol

Database IDs

• CAS Number: 52751-41-4
• PubChem SID: 162253116
• PubChem CID: 46779912

CALCULATED PROPERTIES

• Acid pKa: 7.5333834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1770499
• LogD (pH = 7.4): 0.94374615
• Log P: 1.1810237
• Molar Refractivity: 51.555 cm^3
• Polarizability: 19.799833 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true