(2S,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis[hydroxy(2H2)methyl]oxolan-2-yl]oxy}-6-[hydroxy(2H2)methyl]oxane-3,4,5-triol

• ChemBase ID: 177956
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: [C@@H]1(C([C@](O[C@@H]1CO)(CO)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)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-FVLKQTIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis[hydroxy(^2H₂)methyl]oxolan-2-yl]oxy}-6-[hydroxy(^2H₂)methyl]oxane-3,4,5-triol
• IUPAC Traditional name: (2S,4S,5S)-2-{[(2S,4R,5R)-3,4-dihydroxy-2,5-bis[hydroxy(^2H₂)methyl]oxolan-2-yl]oxy}-6-[hydroxy(^2H₂)methyl]oxane-3,4,5-triol
• Synonyms: β-D-Fructofuranosyl α-D-Glucopyranoside-d6; (+)-Sucrose-d6; Amerfond-d6; Beet Sugar-d6; Cane Sugar-d6; Carrare C 10-d6; Compressuc-d6; Confectioner's Sugar-d6; D-(+)-Saccharose-d6; D-(+)-Sucrose-d6; D-Sucrose-d6; Frost Sugar-d6; GNE 410-d6; Granulated Sugar-d6; Khandsari-d6; Manalox AS-d6; Microse-d6; NSC 406942-d6; Rock Candy-d6; Saccharose-d6; Saccharum-d6; Sucralox-d6; Sucrose NF-d6; Sugar-d6; White Sugar-d6; α-D-Glucosyl-β-D-fructofuranoside-d6; Sucrose-1,1,6,6,6',6'-d6

Database IDs

• PubChem SID: 164233866
• PubChem CID: 71752269

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: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 98-100°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S697002

Labelled Sucrose (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)