(3S,4R,5R)-2-[hydroxy(2H2)methyl](2H5)oxane-2,3,4,5-tetrol

• ChemBase ID: 136521
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: [C@H]1([C@@H](COC([C@H]1O)(CO)O)O)O
• Canonical SMILES: OCC1(O)OC[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
• InChIKey: LKDRXBCSQODPBY-VRPWFDPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-2-[hydroxy(^2H₂)methyl](^2H₅)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4R,5R)-2-[hydroxy(^2H₂)methyl](^2H₅)oxane-2,3,4,5-tetrol
• Synonyms: D-Levulose-d7; D-Fructose-1,1,3,4,5,6,6-d7

Database IDs

• MDL Number: MFCD08459733
• PubChem SID: 162230791
• PubChem CID: 71309883

CALCULATED PROPERTIES

• Acid pKa: 10.291031
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7580063
• LogD (pH = 7.4): -2.7585566
• Log P: -2.7579994
• Molar Refractivity: 36.3608 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C (dec.)(lit.)
• Mass Shift: M+7

Safety Information

• German water hazard class: nwg

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 186.99 by atom % calculation
• Empirical Formula (Hill Notation): C6D7H5O6

DETAILS

Sigma Aldrich - 729051

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.