(2S,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol hydrate

• ChemBase ID: 295389
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O.O
• Canonical SMILES: O[C@H]1[C@H](C)O[C@@H]([C@@H]([C@@H]1O)O)O.O
• InChI: InChI=1S/C6H12O5.H2O/c1-2-3(7)4(8)5(9)6(10)11-2;/h2-10H,1H3;1H2/t2-,3-,4+,5+,6-;/m0./s1
• InChIKey: BNRKZHXOBMEUGK-CLBIEMJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: β-L-rhamnose hydrate
• Synonyms: 6-Deoxy-L-mannose monohydrate; L-(+)-Rhamnose monohydrate; L-(+)-鼠李糖一水合物

Database IDs

• CAS Number: 10030-85-0
• EC Number: 222-793-4
• MDL Number: MFCD00149363
• Beilstein Number: 5988592
• Merck Index: 148172
• PubChem SID: 180680920
• PubChem CID: 73995032

CALCULATED PROPERTIES

• Acid pKa: 11.30218
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8856299
• LogD (pH = 7.4): -1.8856835
• Log P: -1.8856293
• Molar Refractivity: 34.3797 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94°C
• Density: 1.47
• Optical Rotation: +8 (c=10 in water, 20h)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%