(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol

• ChemBase ID: 179225
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: [C@@H]1(O[C@H]([C@H]([C@@H]([C@@H]1OC)OC)O)CO)OC
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1OC)OC)O
• InChI: InChI=1S/C9H18O6/c1-12-7-6(11)5(4-10)15-9(14-3)8(7)13-2/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: NTTFSNRBMIOKLX-ZEBDFXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol
• IUPAC Traditional name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol
• Synonyms: Methyl 2,3-di-O-methyl-α-D-glucopyranoside; NSC 170212; 1,2,3-Tri-O-methyl-α-D-glucopyranose

Database IDs

• CAS Number: 14048-30-7
• PubChem SID: 164235135
• PubChem CID: 84170

CALCULATED PROPERTIES

• Acid pKa: 13.035765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0031598
• LogD (pH = 7.4): -1.0031607
• Log P: -1.0031598
• Molar Refractivity: 50.177 cm^3
• Polarizability: 20.763391 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 75-77°C

Safety Information

• Storage Condition: -20°C Freezer