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

• ChemBase ID: 136512
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@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
• InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2-^2H)oxan-2-yl]oxy}(6-^2H)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2-^2H)oxan-2-yl]oxy}(6-^2H)oxane-3,4,5-triol
• Synonyms: α-D-Glucopyranosyl-1-d-α-D-glucopyranoside-1-d; D-Trehalose-1,1′-d2; α,α-Trehalose-1,1′-d2

Database IDs

• MDL Number: MFCD20257126
• PubChem SID: 162230782
• PubChem CID: 71309872

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+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 344.27 by atom % calculation
• Empirical Formula (Hill Notation): C12D2H20O11

DETAILS

Sigma Aldrich - 700452

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.