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

• ChemBase ID: 2975
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1
• InChIKey: SHZGCJCMOBCMKK-KGJVWPDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
• IUPAC Traditional name: β-L-fucose
• Synonyms: 6-Deoxy-Beta-L-Galactose; beta-L-fucose; 6-Deoxy-L-galactose; L-(-)-Fucose; L-(-)-海藻糖

Database IDs

• CAS Number: 2438-80-4
• EC Number: 219-452-7
• MDL Number: MFCD00069812
• Beilstein Number: 1422661
• Merck Index: 144279
• PubChem SID: 160966422
• PubChem CID: 444863

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.30218
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8856299
• LogD (pH = 7.4): -1.8856835
• Log P: -1.8856293
• Molar Refractivity: 34.3797 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.39
• LOG S: 0.7
• Solubility (Water): 8.27e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 139-142°C
• Optical Rotation: -75 (c=10 in water)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99%

DETAILS

DrugBank - DB03283

• Drug Groups: experimental
• External Links: Wikipedia