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

• ChemBase ID: 136561
• Molecular Formular: C12H24O12
• Molecular Mass: 361.30441484
• Monoisotopic Mass: 361.13013105
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[13CH]([C@@H]([C@H]1O)O)O)CO)O)O)O)O.O
• Canonical SMILES: OC[C@H]1O[13CH](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-;/m1./s1/i11+1
• InChIKey: WSVLPVUVIUVCRA-MGGAACLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)(6-^1^3C)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)(6-^1^3C)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• Synonyms: 4-O-α-D-Glucopyranosyl-D-glucose-1′-13C; Maltobiose-1′-13C; Maltose-1′-13C monohydrate

Database IDs

• MDL Number: MFCD08459861
• PubChem SID: 162230831
• PubChem CID: 71309917

CALCULATED PROPERTIES

• Acid pKa: 11.2543745
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• 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+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 361.29 by atom % calculation
• Empirical Formula (Hill Notation): 13CC11H24O12

DETAILS

Sigma Aldrich - 700266

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.