3-(acetyloxy)-5-[(Z)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl acetate

• ChemBase ID: 177427
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(cc(c1)/C=C\c1ccc(cc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)/C=C\c1cc(OC(=O)C)cc(c1)OC(=O)C
• InChI: InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4-
• InChIKey: PDAYUJSOJIMKIS-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5-[(Z)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5-[(Z)-2-[4-(acetyloxy)phenyl]ethenyl]phenyl acetate
• Synonyms: 5-[(1Z)-2-[4-(Acetyloxy)phenyl]ethenyl]-1,3-benzenediol Diacetate; 3,4',5-Triacetoxy-cis-stilbene; cis Resveratrol Triacetate

Database IDs

• PubChem SID: 164233337
• PubChem CID: 71752014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1348698
• LogD (pH = 7.4): 3.1348698
• Log P: 3.1348698
• Molar Refractivity: 94.91 cm^3
• Polarizability: 36.8026 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - R150075

Intermediate in the preparation of cis Resveratrol metabolite.