(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol

• ChemBase ID: 142907
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1ccc(cc1)[C@H]1OC[C@H]([C@H](O1)[C@@H](CO)O)O
• Canonical SMILES: OC[C@H]([C@H]1O[C@H](OC[C@H]1O)c1ccccc1)O
• InChI: InChI=1S/C12H16O5/c13-6-9(14)11-10(15)7-16-12(17-11)8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11-,12+/m1/s1
• InChIKey: IENSYSQTQGXKIV-KKOKHZNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
• Synonyms: 1,3-O-(S)-Benzylidene-D-arabitol; 1,3-O-(S)-亚苄基-D-阿糖醇

Database IDs

• CAS Number: 80924-06-7
• MDL Number: MFCD16621508
• Beilstein Number: 84719
• PubChem SID: 162237133
• PubChem CID: 11075553

CALCULATED PROPERTIES

• Acid pKa: 13.020213
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06539533
• LogD (pH = 7.4): 0.065394305
• Log P: 0.06539535
• Molar Refractivity: 59.3247 cm^3
• Polarizability: 23.942799 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +11.5±1.5°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H16O5

DETAILS

Sigma Aldrich - 725862

Packaging
1 g in glass bottle