2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate

• ChemBase ID: 82122
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: O(c1c(cc(cc1OC)C=O)OC(=O)C)C(=O)C
• Canonical SMILES: COc1cc(C=O)cc(c1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(14)17-11-5-9(6-13)4-10(16-3)12(11)18-8(2)15/h4-6H,1-3H3
• InChIKey: IPTDMULUNWUWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate
• Synonyms: 2-(acetyloxy)-4-formyl-6-methoxyphenyl acetate

Database IDs

• MDL Number: MFCD01313752
• PubChem SID: 162069241
• PubChem CID: 2778115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74259883
• LogD (pH = 7.4): 0.74259883
• Log P: 0.74259883
• Molar Refractivity: 61.37 cm^3
• Polarizability: 23.717611 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true