(2S,4R,5R)-4-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol

• ChemBase ID: 142816
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1ccc(cc1)[C@H]1OC[C@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](OC[C@H]1O)c1ccccc1
• InChI: InChI=1S/C11H14O4/c12-6-10-9(13)7-14-11(15-10)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-,11+/m1/s1
• InChIKey: GUOMTMWCUMBRFX-MXWKQRLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5R)-4-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
• IUPAC Traditional name: (2S,4R,5R)-4-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
• Synonyms: (2S,4R,5R)-5-Hydroxy-2-phenyl-1,3-dioxane-4-methanol; 1,3-(S)-O-Benzylidene-D-threitol; (2S,4R,5R)-5-羟基-2-苯基-1,3-二噁烷-4-甲醇; 1,3-(S)-O-亚苄基-D-苏糖醇

Database IDs

• CAS Number: 81577-58-4
• MDL Number: MFCD16621509
• PubChem SID: 162237042
• PubChem CID: 10703639

CALCULATED PROPERTIES

• Acid pKa: 13.31423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69573027
• LogD (pH = 7.4): 0.69572973
• Log P: 0.69573027
• Molar Refractivity: 53.3622 cm^3
• Polarizability: 21.451096 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -4.0±0.5°, c = 1 in methanol

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): C11H14O4

DETAILS

Sigma Aldrich - 725978

Packaging
100 mg in glass bottle