(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

• ChemBase ID: 796428
• Molecular Formular: C14H20O7
• Molecular Mass: 300.3044
• Monoisotopic Mass: 300.12090298
• SMILES: OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: ILRCGYURZSFMEG-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
• IUPAC Traditional name: salidroside
• Synonyms: Salidroside

Database IDs

• CAS Number: 10338-51-9

CALCULATED PROPERTIES

• Acid pKa: 10.198019
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.57985234
• LogD (pH = 7.4): -0.5805308
• Log P: -0.5798437
• Molar Refractivity: 72.0231 cm^3
• Polarizability: 28.860756 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%