(3R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

• ChemBase ID: 302039
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: CO[C@H]1C([C@H]([C@H](C(O1)CO)O)O)O
• Canonical SMILES: CO[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3?,4-,5-,6?,7+/m0/s1
• InChIKey: HOVAGTYPODGVJG-FSUQTPNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• Synonyms: Methyl beta-D-glucopyranoside hemihydrate; 甲基β-D-吡喃乳糖苷半水合物

Database IDs

• CAS Number: 7000-27-3
• EC Number: 211-909-9
• MDL Number: MFCD00149442
• Beilstein Number: 4937464

CALCULATED PROPERTIES

• Acid pKa: 12.211393
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2894127
• LogD (pH = 7.4): -2.2894194
• Log P: -2.2894127
• Molar Refractivity: 40.6746 cm^3
• Polarizability: 17.016506 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111°C
• Optical Rotation: -33 (c=1 in water)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%