(3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 132290
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C([C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1
• InChIKey: WQZGKKKJIJFFOK-DHVFOXMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: L-galactose
• Synonyms: L-(-)-Galactose; L(-)-Galactose; L(-)-半乳糖

Database IDs

• CAS Number: 15572-79-9
• EC Number: 239-630-8
• MDL Number: MFCD00063833
• Beilstein Number: 1724622
• PubChem SID: 24871830; 24895293; 162226567
• PubChem CID: 12003287

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• Melting Point: 166-167 °C
• Optical Rotation: [α]20/D -79.0±3.0°, 24 hr, c = 5% in H2O

Safety Information

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

Product Information

• Purity: ≥99%; ≥99.0% (sum of enantiomers, HPLC); 98%
• Empirical Formula (Hill Notation): C6H12O6