2-methoxy-6-methyloxane-3,4,5-triol

• ChemBase ID: 133259
• Molecular Formular: C7H14O5
• Molecular Mass: 178.18306
• Monoisotopic Mass: 178.08412355
• SMILES: CC1C(C(C(C(O1)OC)O)O)O
• Canonical SMILES: COC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3
• InChIKey: OHWCAVRRXKJCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (-)-fucose
• Synonyms: Methyl 6-deoxy-β-D-glucopyranoside; L-(-)-Fucose

Database IDs

• CAS Number: 2438-80-4; 6340-52-9
• MDL Number: MFCD00038069
• PubChem SID: 162227536; 24896798
• PubChem CID: 242517

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%