[(2R,3S,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

• ChemBase ID: 294981
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: [C@H]1(C=CO[C@@H]([C@H]1O)COC(=O)c1ccccc1)O
• Canonical SMILES: O[C@@H]1[C@@H](COC(=O)c2ccccc2)OC=C[C@H]1O
• InChI: InChI=1S/C13H14O5/c14-10-6-7-17-11(12(10)15)8-18-13(16)9-4-2-1-3-5-9/h1-7,10-12,14-15H,8H2/t10-,11-,12+/m1/s1
• InChIKey: DIEYDTYJOXFFJG-UTUOFQBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
• Synonyms: 6-O-Benzoyl-D-glucal

Database IDs

• CAS Number: 58871-05-9
• MDL Number: MFCD01321275
• PubChem SID: 180680512
• PubChem CID: 14308105

CALCULATED PROPERTIES

• Acid pKa: 12.970579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85795975
• LogD (pH = 7.4): 0.8579586
• Log P: 0.85795975
• Molar Refractivity: 63.6011 cm^3
• Polarizability: 24.96569 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111°C
• Optical Rotation: +44 (c=1.4 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%