(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

• ChemBase ID: 797382
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C(=O)[C@@H]([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-pentahydroxyhexanal
• IUPAC Traditional name: (+)-glucose
• Synonyms: (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal

Database IDs

• CAS Number: 50-99-7

CALCULATED PROPERTIES

• Acid pKa: 12.256455
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.5683606
• LogD (pH = 7.4): -3.5683665
• 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

Product Information

• Purity: 97%