trans Resveratrol Penta-O-acetyl-3-b-D-glucuronide Methyl Ester
Basic information
- CAS
490028-22-3- Standard SMILES
COC(=O)[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(OC(C)=O)cc3)cc(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O- InChIKey
QJSVFPKNACJMKM-JEGSXUJPSA-N- Molecular formula
- C31H32O14
- Average molar mass
- 628.6 g/mol
- Monoisotopic mass
- 628.17920569
Names & identifiers
- Preferred name
- trans Resveratrol Penta-O-acetyl-3-b-D-glucuronide Methyl Ester
- IUPAC
- methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-acetyloxy-5-[(E)-2-(4-acetyloxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
- English name
- trans Resveratrol Penta-O-acetyl-3-β-D-glucuronide Methyl Ester
- Molecular formula
- C31H32O14
- Molecular weight
- 628.58
Names & synonyms
490028-22-3trans Resveratrol Penta-O-acetyl-3-b-D-glucuronide Methyl Ester(2S,3R,4S,5S,6S)-2-(3-Acetoxy-5-((E)-4-acetoxystyryl)phenoxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetatetrans Resveratrol Penta-O-acetyl-3-beta-D-glucuronide Methyl Ester3-(acetyloxy)-5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl-beta-D-Glucopyranosiduronic Acid Methyl Ester Triacetate;DTXSID001104560I(2)-D-Glucopyranosiduronic acid, 3-(acetyloxy)-5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl, methyl ester, 2,3,4-triacetateFelbinac Impurity 213-(acetyloxy)-5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]phenyltrans Resveratrol Penta-O-acetyl-3-β-D-glucuronide Methyl Esterβ-D-Glucopyranosiduronic acid, 3-(acetyloxy)-5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl, methyl ester, 2,3,4-triacetate
Database identifiers
- CAS
490028-22-3- PubChem CID
- 71752006
- DTXSID
DTXSID001104560
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 16
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Melting point
- 153 · 153-154 °C
- Boiling point
- 694.817 · 694.817±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.356 · 1.356±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- Ethyl Acetate, Methanol
Chemistry & industry
Applications
UsesIntermediate for the synthesis of glucuronide conjugates of trans-Resveratrol
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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