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

• ChemBase ID: 184674
• Molecular Formular: C7H14O5
• Molecular Mass: 178.18306
• Monoisotopic Mass: 178.08412355
• SMILES: O1[C@@H]([C@H](C[C@@H]([C@H]1CO)O)O)OC
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H](C[C@@H]1O)O
• InChI: InChI=1S/C7H14O5/c1-11-7-5(10)2-4(9)6(3-8)12-7/h4-10H,2-3H2,1H3/t4-,5-,6+,7-/m0/s1
• InChIKey: TTXGMVXSNBMYNY-YTLHQDLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
• IUPAC Traditional name: (2R,3S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol

Database IDs

• PubChem SID: 164240584
• PubChem CID: 7076609

CALCULATED PROPERTIES

• Acid pKa: 13.232392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.599118
• LogD (pH = 7.4): -1.5991187
• Log P: -1.599118
• Molar Refractivity: 39.5775 cm^3
• Polarizability: 16.30861 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds