(2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid

• ChemBase ID: 2520
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OC[C@H](O)[C@@H](O)C[C@H](O)C(=O)O
• Canonical SMILES: OC[C@@H]([C@H](C[C@@H](C(=O)O)O)O)O
• InChI: InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1
• InChIKey: YGMNHEPVTNXLLS-YUPRTTJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid
• IUPAC Traditional name: D-2-keto-3-deoxygluconate
• Synonyms: D-2-Keto-3-Deoxygluconate; D-2-Keto-3-Deoxygalactonate

Database IDs

• PubChem SID: 46508069; 160965970; 46506854
• PubChem CID: 21596768

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5711021
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.642673
• LogD (pH = 7.4): -6.072357
• Log P: -2.7194495
• Molar Refractivity: 37.1739 cm^3
• Polarizability: 15.092376 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.46
• LOG S: 0.15
• Solubility (Water): 2.55e+02 g/l

DETAILS

DrugBank - DB02807

Drug information: experimental

DrugBank - DB03303

Drug information: experimental