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

• ChemBase ID: 294815
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: COC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)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?/m1/s1
• InChIKey: HOVAGTYPODGVJG-TVPFVARWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• Synonyms: (2R,3R,4S,5R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol

Database IDs

• CAS Number: 93302-26-2
• MDL Number: MFCDN/A8692N/A46
• PubChem SID: 180680346
• PubChem CID: 11788789

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

Product Information

• Purity: 95+%