(2S,3R,4S,5S,6R)-2-{4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304836
• Molecular Formular: C21H24O8
• Molecular Mass: 404.41046
• Monoisotopic Mass: 404.14711773
• SMILES: c1cc(ccc1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C=C/c1cc(cc(c1)OC)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: IIISUZGWBIPYEJ-DXKBKAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Pinostilbenoside

Database IDs

• CAS Number: 58762-96-2

CALCULATED PROPERTIES

• Acid pKa: 9.383839
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.2801604
• LogD (pH = 7.4): 1.2757603
• Log P: 1.2802168
• Molar Refractivity: 104.0822 cm^3
• Polarizability: 40.86123 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5