(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

• ChemBase ID: 3911
• Molecular Formular: C6H12O7
• Molecular Mass: 196.15528
• Monoisotopic Mass: 196.05830272
• SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
• Canonical SMILES: OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
• InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1
• InChIKey: RGHNJXZEOKUKBD-QTBDOELSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
• IUPAC Traditional name: L-gulonic acid
• Synonyms: Gluconic Acid

Database IDs

• PubChem SID: 46509025; 160967346
• PubChem CID: 6857417

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 38.271 cm^3
• Polarizability: 15.82152 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.57
• LOG S: -0.09
• Solubility (Water): 1.59e+02 g/l

DETAILS

DrugBank - DB04304

Drug information: experimental