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

• ChemBase ID: 105546
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
• 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+/m1/s1
• InChIKey: GZCGUPFRVQAUEE-MOJAZDJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
• IUPAC Traditional name: aldehydo-L-allose
• Synonyms: L-(-)-ALLOSE

Database IDs

• CAS Number: 39392-62-6
• PubChem SID: 162092363
• PubChem CID: 111317

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: 146-149°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02191207

mp 127-129°C.