(3S,4R,6S)-6-methyloxane-2,3,4-triol

• ChemBase ID: 87865
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O1[C@H](C[C@H]([C@@H](C1O)O)O)C
• Canonical SMILES: C[C@H]1C[C@@H](O)[C@@H](C(O1)O)O
• InChI: InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1
• InChIKey: BJBURJZEESAQPG-AMVSKUEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,6S)-6-methyloxane-2,3,4-triol
• IUPAC Traditional name: (3S,4R,6S)-6-methyloxane-2,3,4-triol
• Synonyms: 4-Deoxy-L-fucose

Database IDs

• CAS Number: 72561-26-3
• MDL Number: MFCD00797603
• PubChem SID: 162074905
• PubChem CID: 14263309

CALCULATED PROPERTIES

• Acid pKa: 11.330229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1953353
• LogD (pH = 7.4): -1.1953855
• Log P: -1.1953346
• Molar Refractivity: 33.2826 cm^3
• Polarizability: 13.731559 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR3625T

A potential inhibitor of fucosyltransferase.