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

• ChemBase ID: 305683
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: c1(c(cccc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: NMZWIAATAZXMRV-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
• Synonyms: Pyrocatechol monoglucoside

Database IDs

• CAS Number: 2400-71-7

CALCULATED PROPERTIES

• Acid pKa: 9.819341
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.9019736
• LogD (pH = 7.4): -0.90359247
• Log P: -0.9019529
• Molar Refractivity: 62.1642 cm^3
• Polarizability: 25.280394 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5