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

• ChemBase ID: 129691
• 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-KAZBKCHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• IUPAC Traditional name: talose
• Synonyms: Talose

Database IDs

• CAS Number: 2595-98-4
• PubChem SID: 162223980
• PubChem CID: 99459
• CHEBI ID: 28458
• Chemspider ID: 89855
• Wikipedia Title: Talose

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

• Solubility: 0.1 g/mL in water
• Melting Point: 124–127 °C
• Density: 1.581 g/mL