Basic information
- CAS
490028-19-8- Standard SMILES
COC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(OC(C)=O)cc(OC(C)=O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O- InChIKey
HGHYMWJYXANQKR-JEGSXUJPSA-N- Molecular formula
- C31H32O14
- Average molar mass
- 628.6 g/mol
- Monoisotopic mass
- 628.17920569
Names & identifiers
- Preferred name
- 4-{(E)-2-[3,5-Bis(acetyloxy)phenyl]ethenyl}phenyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate
- IUPAC
- methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate
- English name
- trans-Resveratrol Penta-O-acetyl-4’--D-glucuronide Methyl Ester
- Molecular formula
- C31H32O14
- Molecular weight
- 628.58
Names & synonyms
490028-19-8methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]oxane-2-carboxylate4-{(E)-2-[3,5-Bis(acetyloxy)phenyl]ethenyl}phenyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate(2S,3R,4S,5S,6S)-2-(4-((E)-3,5-Diacetoxystyryl)phenoxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetateDTXSID40858365trans Resveratrol Penta-O-acetyl-4'-b-D-glucuronide Methyl Ester4-{(E)-2-[3,5-Bis(acetyloxy)phenyl]ethen-1-yl}phenyl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronateResorcinol Impurity 334-[(1E)-2-[3,5-Bis(acetyloxy)phenyl]ethenyl]phenyltrans-Resveratrol Penta-O-acetyl-4’--D-glucuronide Methyl Estertrans Resveratrol Penta-O-acetyl-4’-β-D-glucuronide Methyl Estertrans Resveratrol Penta-O-acetyl-4’-Beta-D-glucuronide Methyl Ester
Show more names
β-D-Glucopyranosiduronic acid, 4-[(1E)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]phenyl, methyl ester, triacetate (9CI)
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
- 1,090
Physicochemical properties
- Melting point
- 152 · 152-154 °C
- Boiling point
- 698.23 · 698.230±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
- form
- Solid
- color
- Off-White
Chemistry & industry
Applications
UsesIntermediate for the synthesis of glucuronide conjugates of trans-Resveratrol
Suppliers6 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
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Compound notes
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