(2S,4R,5S)-2-methoxyoxane-3,4,5-triol

• ChemBase ID: 295049
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: CO[C@@H]1C([C@@H]([C@H](CO1)O)O)O
• Canonical SMILES: CO[C@H]1OC[C@@H]([C@H](C1O)O)O
• InChI: InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5?,6-/m0/s1
• InChIKey: ZBDGHWFPLXXWRD-DDVDLICKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R,5S)-2-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (2S,4R,5S)-2-methoxyoxane-3,4,5-triol
• Synonyms: Methyl beta-L-arabinopyranoside; 甲基β-L-吡喃阿拉伯糖苷

Database IDs

• CAS Number: 1825-00-9
• EC Number: 217-362-2
• MDL Number: MFCD00047547
• Beilstein Number: 4658388
• PubChem SID: 180680580
• PubChem CID: 24208883

CALCULATED PROPERTIES

• Acid pKa: 12.24718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6590779
• LogD (pH = 7.4): -1.659084
• Log P: -1.6590778
• Molar Refractivity: 34.7121 cm^3
• Polarizability: 14.50232 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172°C
• Optical Rotation: +243 (c=2 in water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%