[3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate

• ChemBase ID: 105556
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: CC(=O)OCC1OC=CC(OC(=O)C)C1OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC=CC(C1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3
• InChIKey: LLPWGHLVUPBSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• IUPAC Traditional name: [3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• Synonyms: TRI-O-ACETYL-D-GLUCAL

Database IDs

• CAS Number: 2873-29-2
• EC Number: 220-709-0
• PubChem SID: 162093813
• PubChem CID: 102891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31396386
• LogD (pH = 7.4): -0.31396386
• Log P: -0.31396386
• Molar Refractivity: 61.2336 cm^3
• Polarizability: 25.050026 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)