(3S,4S,5S,6R)-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxane-2,3,4,5-tetrol

• ChemBase ID: 135188
• Molecular Formular: C6H12O6
• Molecular Mass: 186.11180903
• Monoisotopic Mass: 186.08351713
• SMILES: [13CH2]([13C@@H]1[13C@H]([13C@@H]([13C@@H]([13CH](O1)O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]1O[13CH](O)[13C@H]([13C@H]([13C@@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/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: WQZGKKKJIJFFOK-APHFOIPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5S,6R)-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4S,5S,6R)-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxane-2,3,4,5-tetrol
• Synonyms: D-Mannose-13C6; D-甘露糖-13C6

Database IDs

• PubChem SID: 162229463
• PubChem CID: 71309140

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+6

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 186.06 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H12O6

DETAILS

Sigma Aldrich - 592994

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.