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

• ChemBase ID: 131109
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: CO[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: CO[C@H]1O[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-OVHBTUCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• Synonyms: Methyl α-D-altropyranoside

Database IDs

• CAS Number: 29411-57-2
• MDL Number: MFCD00069804
• PubChem SID: 162225387
• PubChem CID: 12245515

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter