(3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-13C)oxane-3,4,5-triol

• ChemBase ID: 136585
• Molecular Formular: C12H22O11
• Molecular Mass: 343.28913484
• Monoisotopic Mass: 343.11956636
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([13CH](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[13CH]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)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/i11+1
• InChIKey: CZMRCDWAGMRECN-FOZLIJCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-^1^3C)oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)(2-^1^3C)oxane-3,4,5-triol
• Synonyms: α-D-Glucopyranosyl-1-13C β-D-fructofuranoside; β-D-Fructofuranosyl-α-D-glucopyranoside-1-13C; (+)-Saccharose-(glucose-1-13C); Sucrose-(glucose-1-13C)

Database IDs

• PubChem SID: 162230855
• PubChem CID: 71309926

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

• Melting Point: 185-187 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 343.28 by atom % calculation
• Empirical Formula (Hill Notation): 13CC11H22O11

DETAILS

Sigma Aldrich - 705136

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.