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

• ChemBase ID: 105542
• Molecular Formular: C6H14O8
• Molecular Mass: 214.17056
• Monoisotopic Mass: 214.06886741
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OO)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](OO)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C6H12O7.H2O/c7-1-2-3(8)4(9)5(10)6(12-2)13-11;/h2-11H,1H2;1H2/t2-,3+,4+,5-,6-;/m1./s1
• InChIKey: CUTQXGYWZFQBTO-ZFWXJGAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-hydroperoxy-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-2-hydroperoxy-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• Synonyms: Methyl α-D-Galactoside; METHYL-α-D-GALACTOPYRANOSIDE MONOHYDRATE

Database IDs

• CAS Number: 3396-99-4
• EC Number: 222-251-7
• PubChem SID: 162093841
• PubChem CID: 71299753

CALCULATED PROPERTIES

• Acid pKa: 11.482148
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.4832044
• LogD (pH = 7.4): -2.4832397
• 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

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02191201

Monohydrate