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

• ChemBase ID: 178856
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: [C@@H]1([C@@H](C=CO[C@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC=C[C@H]([C@@H]1OC(=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/t10-,11-,12+/m1/s1
• InChIKey: LLPWGHLVUPBSLP-UTUOFQBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• Synonyms: 1,5-Anhydro-2-deoxy-D-arabino-Hex-1-enitol 3,4,6-Triacetate; 3,4,6-Tri-O-acetyl-D-glucal; 3,4,6-Tri-O-acetylglucal; D-Glucal Triacetate; Triacetyl-D-glucal; Tri-O-acetyl-D-glucal

Database IDs

• CAS Number: 2873-29-2
• PubChem SID: 164234766
• PubChem CID: 688303

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

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: White Solid
• Melting Point: 50-52°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T764800

A D-glucal derivative.