(3S,4S,5S,6R)-6-(hydroxymethyl)(2-13C)oxane-2,3,4,5-tetrol

• ChemBase ID: 148008
• Molecular Formular: C6H12O6
• Molecular Mass: 181.14853484
• Monoisotopic Mass: 181.06674294
• SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([13CH](O1)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[13CH](O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1/i6+1
• InChIKey: WQZGKKKJIJFFOK-YILIOCFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S,6R)-6-(hydroxymethyl)(2-^1^3C)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4S,5S,6R)-6-(hydroxymethyl)(2-^1^3C)oxane-2,3,4,5-tetrol
• Synonyms: D-Mannose-1-13C; D-甘露糖-1-13C

Database IDs

• CAS Number: 70849-31-9
• MDL Number: MFCD00084009
• PubChem SID: 162242188; 24866009
• PubChem CID: 12285886

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 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: 133 °C(lit.)
• Optical Rotation: [α]20/D +14.5°, c = 1 in H2O
• 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 - 415537

Packaging
500 mg in glass bottle
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.