(2R,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 177955
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: [C@@H]1([C@@H](C([C@H](OC1CO)O[C@]1(C([C@@H]([C@H](O1)CO)O)O)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@](C([C@@H]1O)O)(CO)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4?,5-,6-,7+,8+,9?,10?,11-,12+/m1/s1
• InChIKey: CZMRCDWAGMRECN-MPZPMKCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: β-D-Fructofuranosyl α-D-Glucopyranoside; (+)-Sucrose; Amerfond; Beet Sugar; Cane Sugar; Carrare C 10; Compressuc; Confectioner's Sugar; D-(+)-Saccharose; D-(+)-Sucrose; D-Sucrose; Frost Sugar; GNE 410; Granulated Sugar; Khandsari; Manalox AS; Microse; NSC 406942; Rock Candy; Saccharose; Saccharum; Sucralox; Sucrose NF; Sugar; White Sugar; α-D-Glucosyl-β-D-fructofuranoside; Sucrose

Database IDs

• CAS Number: 57-50-1
• PubChem SID: 164233865
• PubChem CID: 46782954

CALCULATED PROPERTIES

• Acid pKa: 11.84128
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.5288353
• LogD (pH = 7.4): -4.5288506
• Log P: -4.528835
• Molar Refractivity: 68.7741 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 185-187°C

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - S697000

Yuanzhen sugar is a polysaccharide polymer, containing a certain amount of fructooligosaccharides.

REFERENCES

• Watanabe, T., et al.: Biosci. Biotech. Biochem., 72, 3167 (2008)
• You, Y., et al.: J. Agric. Food Chem., 57, 709 (2008)