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

• ChemBase ID: 177495
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: [C@H]1([C@@H](C([C@@H](OC1C)O)O)O)O.O
• Canonical SMILES: O[C@H]1C(C)O[C@H](C([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-FGASXDGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5R)-6-methyloxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: (2R,4S,5R)-6-methyloxane-2,3,4,5-tetrol hydrate
• Synonyms: L-(+)-Rhamnopyranose Monohydrate; 6-Deoxy-L-mannopyranose Monohydrate; L-Rhamnose Monohydrate

Database IDs

• CAS Number: 10030-85-0
• PubChem SID: 164233405
• PubChem CID: 24802504

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

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Stable at RT

DETAILS

Toronto Research Chemicals - R315000

Composition of plum leaf polysaccharides.

REFERENCES

• Andrews, P., et al.: J. Chem. Soc., 4476 (1958)