[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 156682
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1ccc(cc1)C1O[C@H]([C@@H](O1)CO)CO
• Canonical SMILES: OC[C@@H]1OC(O[C@H]1CO)c1ccccc1
• InChI: InChI=1S/C11H14O4/c12-6-9-10(7-13)15-11(14-9)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10-/m0/s1
• InChIKey: AEJRVTSEJAYBNR-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
• Synonyms: (4S,5S)-(-)-2-Phenyl-1,3-dioxolane-4,5-dimethanol; (-)-2,3-O-Benzylidene-L-threitol; (4S,5S)-(-)-2-苯基-1,3-二氧戊环-4,5-二甲醇; (-)-2,3-O-亚苄基-L-苏糖醇

Database IDs

• CAS Number: 35572-34-0
• MDL Number: MFCD00064473
• Beilstein Number: 4440828
• PubChem SID: 162250819
• PubChem CID: 719727

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.69573027
• LogD (pH = 7.4): 0.6957302
• Log P: 0.69573027
• Molar Refractivity: 53.3622 cm^3
• Polarizability: 21.451094 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.281761
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 70-72 °C
• Optical Rotation: [α]20/D -11±1°, c = 2% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C11H14O4