(2S,3R,4S,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol

• ChemBase ID: 131994
• Molecular Formular: C7H14O5
• Molecular Mass: 178.18306
• Monoisotopic Mass: 178.08412355
• SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)O
• Canonical SMILES: CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7+/m1/s1
• InChIKey: OHWCAVRRXKJCRB-ZFYZTMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
• Synonyms: Methyl 6-deoxy-α-D-glucopyranoside

Database IDs

• CAS Number: 5155-43-1
• MDL Number: MFCD00067372
• PubChem SID: 162226271
• PubChem CID: 2753347

CALCULATED PROPERTIES

• Acid pKa: 12.225223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2425028
• LogD (pH = 7.4): -1.2425092
• Log P: -1.2425027
• Molar Refractivity: 39.1309 cm^3
• Polarizability: 16.30861 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 1
• 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