(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-2H)hexanal

• ChemBase ID: 137724
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: [C@H](C=O)([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
• InChIKey: GZCGUPFRVQAUEE-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-^2H)hexanal
• IUPAC Traditional name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-^2H)hexanal
• Synonyms: Deuterated Glucose; Labeled Glucose; Dextrose-2-d; D-Glucose-2-d; 葡萄糖-2-d1; D-葡萄糖-2-d1

Database IDs

• CAS Number: 30737-83-8
• MDL Number: MFCD00151501
• PubChem SID: 24858818; 162231985
• PubChem CID: 71310073

CALCULATED PROPERTIES

• Acid pKa: 11.800943
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.5683608
• LogD (pH = 7.4): -3.5683777
• Log P: -3.5683606
• Molar Refractivity: 37.3456 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152 °C(lit.)
• Optical Rotation: [α]25/D +52.0°, c = 2 in H2O (trace NH4OH)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 181.16 by atom % calculation
• Linear Formula: HOCH2[CHOH]3CDOHCHO

DETAILS

Sigma Aldrich - 310824

Packaging
1 g in glass bottle
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.