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

• ChemBase ID: 293755
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1Oc1ccc(O)cc1)O)O
• Canonical SMILES: OC[C@H]1O[C@H](Oc2ccc(cc2)O)[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)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
• InChIKey: BJRNKVDFDLYUGJ-ZIQFBCGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: α-arbutin
• Synonyms: 4-Hydroxyphenyl a-D-glucopyranoside

Database IDs

• CAS Number: 84380-01-8
• MDL Number: MFCD09838262
• PubChem SID: 180679286
• PubChem CID: 158637

CALCULATED PROPERTIES

• Acid pKa: 9.820456
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.90197355
• LogD (pH = 7.4): -0.9035902
• Log P: -0.9019529
• Molar Refractivity: 62.1642 cm^3
• Polarizability: 25.27814 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%