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

• ChemBase ID: 132281
• Molecular Formular: C21H24O8
• Molecular Mass: 404.41046
• Monoisotopic Mass: 404.14711773
• SMILES: COc1ccc(cc1)/C=C/c1cc(cc(c1)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc(/C=C/c3ccc(cc3)OC)cc(c2)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+
• InChIKey: MFMQRDLLSRLUJY-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 3,5-Dihydroxy-4′-methoxystilbene 3-O-β-D-glucoside; Deoxyrhapontin from rhubarb root

Database IDs

• CAS Number: 30197-14-9
• MDL Number: MFCD00063444
• PubChem SID: 24893241; 162226558
• PubChem CID: 6108426

CALCULATED PROPERTIES

• Acid pKa: 9.326365
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.2801524
• LogD (pH = 7.4): 1.2751337
• Log P: 1.2802168
• Molar Refractivity: 104.0822 cm^3
• Polarizability: 40.86119 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%