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

• ChemBase ID: 305320
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: c1(cc(cc(c1)CCc1ccc(cc1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O8/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/h3-9,16-26H,1-2,10H2/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: GMYAXWBDOODSNF-OUUBHVDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Dihydroresveratrol 3-O-glucoside

Database IDs

• CAS Number: 100432-87-9

CALCULATED PROPERTIES

• Molar Refractivity: 98.4833 cm^3
• Polarizability: 38.92415 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 9.451482
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.3307961
• LogD (pH = 7.4): 1.3270228
• Log P: 1.3308444

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0