(2R,3S,4R)-4-(acetyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl acetate

• ChemBase ID: 301521
• Molecular Formular: C10H14O6
• Molecular Mass: 230.21456
• Monoisotopic Mass: 230.07903817
• SMILES: CC(=O)O[C@@H]1C=CO[C@@H]([C@H]1OC(=O)C)CO
• Canonical SMILES: OC[C@H]1OC=C[C@H]([C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C10H14O6/c1-6(12)15-8-3-4-14-9(5-11)10(8)16-7(2)13/h3-4,8-11H,5H2,1-2H3/t8-,9-,10+/m1/s1
• InChIKey: LBVCUTFITQDWSU-BBBLOLIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-(acetyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3S,4R)-4-(acetyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl acetate
• Synonyms: 3,4-Di-O-acetyl-D-glucal

Database IDs

• CAS Number: 82295-98-5
• MDL Number: MFCD22989007

CALCULATED PROPERTIES

• Acid pKa: 14.570015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7550893
• LogD (pH = 7.4): -0.7550893
• Log P: -0.7550893
• Molar Refractivity: 52.0821 cm^3
• Polarizability: 21.19278 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%