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

• ChemBase ID: 129167
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O=C([C@H](O)[C@H](O)[C@H](O)CO)CO
• 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+/m1/s1
• InChIKey: BJHIKXHVCXFQLS-PUFIMZNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
• IUPAC Traditional name: psicose
• Synonyms: Allulose; Psicose

Database IDs

• CAS Number: 23140-52-5
• PubChem SID: 162223464
• PubChem CID: 90008
• CHEBI ID: 27605
• Chemspider ID: 81254
• MeSH Name: psicose
• Wikipedia Title: Psicose

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