(2R,3S,4S,5R,6R)-2-[hydroxy(13C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxan-2-yl]oxy}(2,3,4,5,6-13C5)oxane-3,4,5-triol

• ChemBase ID: 136460
• Molecular Formular: C12H22O11
• Molecular Mass: 354.20833806
• Monoisotopic Mass: 354.15646958
• SMILES: [13CH2]([13C@@H]1[13C@H]([13C@@H]([13C@H]([13C@H](O1)O[13C@@H]1[13C@@H]([13C@H]([13C@@H]([13C@H](O1)[13CH2]O)O)O)O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]1O[13C@H](O[13C@H]2O[13C@H]([13CH2]O)[13C@H]([13C@@H]([13C@H]2O)O)O)[13C@@H]([13C@H]([13C@@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: HDTRYLNUVZCQOY-OSKVYJSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-[hydroxy(^1^3C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxan-2-yl]oxy}(2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-[hydroxy(^1^3C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxan-2-yl]oxy}(2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• Synonyms: α-D-Glucopyranosyl-α-D-glucopyranoside-13C12; D-Trehalose-13C12; α,α-Trehalose-13C12

Database IDs

• MDL Number: MFCD19704785
• PubChem SID: 162230730
• PubChem CID: 71309828

CALCULATED PROPERTIES

• Acid pKa: 11.905896
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703375
• LogD (pH = 7.4): -4.703388
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 354.09 by atom % calculation
• Empirical Formula (Hill Notation): 13C12H22O11

DETAILS

Sigma Aldrich - 738921

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.