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

• ChemBase ID: 127512
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@H](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+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59-23-4
• EC Number: 200-416-4
• MDL Number: MFCD00151230
• Beilstein Number: 1724619
• Merck Index: 144335
• PubChem SID: 162221831
• PubChem CID: 439357
• CHEBI ID: 28061
• ATC CODE: V04CE01; V08DA02
• CHEMBL: 300520
• Chemspider ID: 388480
• KEGG ID: D04291
• MeSH Name: Galactose
• Unique Ingredient Identifier: X2RN3Q8DNE
• Wikipedia Title: Galactose

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: 683.0 g/L in water
• Melting Point: 164-168°C; 167°C
• Density: 1.50; 1.723 g/cm^3
• Optical Rotation: +80 (c=5 in water, 24h)

Safety Information

• RTECS: LW5490000
• TSCA Listed: 是
• NFPA704:
  

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Product Information

• Purity: 98%