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

• ChemBase ID: 306085
• Molecular Formular: C20H22O9
• Molecular Mass: 406.38328
• Monoisotopic Mass: 406.12638228
• SMILES: C(=C\c1c(c(cc(c1)O)O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)/c1ccc(cc1)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1
• InChIKey: JAYVHSBYKLLDJC-DSNJPTTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside

Database IDs

• CAS Number: 82373-94-2

CALCULATED PROPERTIES

• Acid pKa: 9.195743
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 0.83067054
• LogD (pH = 7.4): 0.8238758
• Log P: 0.8307575
• Molar Refractivity: 101.5808 cm^3
• Polarizability: 39.614895 Å^3
• Polar Surface Area: 160.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder