(2S,4S,5S)-2,4,5-trihydroxyhexanal

• ChemBase ID: 126669
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O=C[C@@H](O)C[C@H](O)[C@@H](O)C
• Canonical SMILES: O=C[C@H](C[C@@H]([C@@H](O)C)O)O
• InChI: InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1
• InChIKey: GNTQICZXQYZQNE-ZLUOBGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2,4,5-trihydroxyhexanal
• IUPAC Traditional name: colitose
• Synonyms: Colitose

Database IDs

• CAS Number: 4221-05-0
• PubChem SID: 162220999
• PubChem CID: 6857442
• Chemspider ID: 5256780
• Wikipedia Title: Colitose

CALCULATED PROPERTIES

• Acid pKa: 13.304164
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8311559
• LogD (pH = 7.4): -1.8311565
• Log P: -1.8311559
• Molar Refractivity: 34.7048 cm^3
• Polarizability: 13.831171 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.25 g/mL