(3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

• ChemBase ID: 152717
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: C([C@@H]([C@@H]([C@H](C(=O)CO)O)O)O)O
• Canonical SMILES: OC[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1
• InChIKey: BJHIKXHVCXFQLS-FUTKDDECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC Traditional name: keto-L-fructose
• Synonyms: L-(+)-Fructose; L-(+)-果糖

Database IDs

• CAS Number: 7776-48-9
• MDL Number: MFCD05662378
• Beilstein Number: 1724560
• PubChem SID: 24858520; 162246860
• PubChem CID: 5460024

CALCULATED PROPERTIES

• Acid pKa: 9.481385
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.2670772
• LogD (pH = 7.4): -3.2706153
• Log P: -3.267032
• Molar Refractivity: 37.5618 cm^3
• Polarizability: 15.251392 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C6H12O6

DETAILS

Sigma Aldrich - 31140

Packaging
50 mg in glass bottle