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

• ChemBase ID: 125689
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OCC(O)[C@@H](O)[C@@H](O)[C@@H](O)C=O
• Canonical SMILES: OCC([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-OBOOZECYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-2,3,4,5,6-pentahydroxyhexanal
• IUPAC Systematic name: (2R,3R,4R)-2,3,4,5,6-Pentahydroxyhexanal
• IUPAC Traditional name: allose
• Synonyms: Allose

Database IDs

• CAS Number: 2595-97-3
• PubChem SID: 162220039
• PubChem CID: 57449163
• CHEBI ID: 40822
• Chemspider ID: 92408
• Wikipedia Title: Allose

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: 128°C