3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol

• ChemBase ID: 107949
• Molecular Formular: C6H12O7
• Molecular Mass: 196.15528
• Monoisotopic Mass: 196.05830272
• SMILES: OCC1OC(O)C(OO)C(O)C1O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)OO
• InChI: InChI=1S/C6H12O7/c7-1-2-3(8)4(9)5(13-11)6(10)12-2/h2-11H,1H2
• InChIKey: BAONBHXYYRRKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: 3-hydroperoxy-6-(hydroxymethyl)oxane-2,4,5-triol
• Synonyms: O-HYDROXY-β-GLUCOSIDE

Database IDs

• PubChem SID: 162105744
• PubChem CID: 44135592

CALCULATED PROPERTIES

• Acid pKa: 11.096038
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.4832048
• LogD (pH = 7.4): -2.4832911
• Log P: -2.483204
• Molar Refractivity: 37.273598 cm^3
• Polarizability: 15.946579 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205571

MP Biomedicals Rare Chemical collection