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

• ChemBase ID: 119595
• Molecular Formular: C20H22O8
• Molecular Mass: 390.38388
• Monoisotopic Mass: 390.13146766
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Oc1cc(cc(/C=C/c2ccc(cc2)O)c1)O
• Canonical SMILES: OCC1OC(Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)C(C(C1O)O)O
• InChI: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+
• InChIKey: HSTZMXCBWJGKHG-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (E)-2-(3-hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Database IDs

• PubChem SID: 162108077
• PubChem CID: 5470020

CALCULATED PROPERTIES

• Acid pKa: 9.101978
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.1342149
• LogD (pH = 7.4): 1.1257933
• Log P: 1.1343228
• Molar Refractivity: 99.5999 cm^3
• Polarizability: 38.961105 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds