(3S,4R,5R)-2,5-bis(hydroxymethyl)(2-13C)oxolane-2,3,4-triol

• ChemBase ID: 136913
• Molecular Formular: C6H12O6
• Molecular Mass: 181.14853484
• Monoisotopic Mass: 181.06674294
• SMILES: C([C@@H]1[C@H]([C@@H]([13C](O1)(CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[13C]([C@H]([C@@H]1O)O)(O)CO
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1/i6+1
• InChIKey: RFSUNEUAIZKAJO-STNXCDFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-2,5-bis(hydroxymethyl)(2-^1^3C)oxolane-2,3,4-triol
• IUPAC Traditional name: (3S,4R,5R)-2,5-bis(hydroxymethyl)(2-^1^3C)oxolane-2,3,4-triol
• Synonyms: D-Fructose-2-13C; D-(-)-果糖-2-13C

Database IDs

• CAS Number: 117013-19-1
• MDL Number: MFCD00083970
• PubChem SID: 24872721; 162231180
• PubChem CID: 71310006

CALCULATED PROPERTIES

• Acid pKa: 10.284335
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7580063
• LogD (pH = 7.4): -2.7585652
• Log P: -2.7579994
• Molar Refractivity: 36.3608 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -93.5°, c = 2 in H2O (trace NH4OH)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 181.15 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H12O6

DETAILS

Sigma Aldrich - 492140

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.