(2R,5R)-6-(hydroxymethyl)-3,4,5-trimethyloxane-2,3,4,5-tetrol hydrate

• ChemBase ID: 295187
• Molecular Formular: C9H20O7
• Molecular Mass: 240.2509
• Monoisotopic Mass: 240.12090298
• SMILES: C[C@]1(C(O[C@H](C(C1(C)O)(C)O)O)CO)O.O
• Canonical SMILES: OCC1O[C@@H](O)C(C([C@]1(C)O)(C)O)(C)O.O
• InChI: InChI=1S/C9H18O6.H2O/c1-7(12)5(4-10)15-6(11)8(2,13)9(7,3)14;/h5-6,10-14H,4H2,1-3H3;1H2/t5?,6-,7-,8?,9?;/m1./s1
• InChIKey: FYLMIYKBOPHQCM-BAYYCOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-6-(hydroxymethyl)-3,4,5-trimethyloxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: (2R,5R)-6-(hydroxymethyl)-3,4,5-trimethyloxane-2,3,4,5-tetrol hydrate
• Synonyms: D-(+)-Glucose monohydrate; D-(+)-葡萄糖一水合物

Database IDs

• CAS Number: 14431-43-7
• EC Number: 200-075-1
• MDL Number: MFCD00149450
• PubChem SID: 180680718
• PubChem CID: 45925719

CALCULATED PROPERTIES

• Acid pKa: 11.1043005
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.0908103
• LogD (pH = 7.4): -2.090895
• Log P: -2.090809
• Molar Refractivity: 49.838 cm^3
• Polarizability: 20.564209 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 83°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%