(2R,3S,4R)-4-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-ol

• ChemBase ID: 301585
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(c1ccccc1)O[C@@H]1C=CO[C@@H]([C@H]1O)CO
• Canonical SMILES: OC[C@H]1OC=C[C@H]([C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C13H16O4/c14-8-12-13(15)11(6-7-16-12)17-9-10-4-2-1-3-5-10/h1-7,11-15H,8-9H2/t11-,12-,13+/m1/s1
• InChIKey: LKEBLOVVXQGUNK-UPJWGTAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-ol
• IUPAC Traditional name: (2R,3S,4R)-4-(benzyloxy)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-ol
• Synonyms: 3-O-Benzyl-D-glucal

Database IDs

• CAS Number: 58871-08-2
• MDL Number: MFCD22989009

CALCULATED PROPERTIES

• Acid pKa: 13.049339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73025954
• LogD (pH = 7.4): 0.7302586
• Log P: 0.73025954
• Molar Refractivity: 63.1429 cm^3
• Polarizability: 24.87878 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%