5-(acetyloxy)-2-[(2E)-3-[3,5-bis(acetyloxy)phenyl]prop-2-enoyl]phenyl acetate

• ChemBase ID: 201494
• Molecular Formular: C23H20O9
• Molecular Mass: 440.3995
• Monoisotopic Mass: 440.11073222
• SMILES: c1(c(C(=O)/C=C/c2cc(cc(OC(=O)C)c2)OC(=O)C)ccc(c1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)/C=C/c1cc(OC(=O)C)cc(c1)OC(=O)C
• InChI: InChI=1S/C23H20O9/c1-13(24)29-18-6-7-21(23(12-18)32-16(4)27)22(28)8-5-17-9-19(30-14(2)25)11-20(10-17)31-15(3)26/h5-12H,1-4H3/b8-5+
• InChIKey: WUZWOTCLYUGAAO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-2-[(2E)-3-[3,5-bis(acetyloxy)phenyl]prop-2-enoyl]phenyl acetate
• IUPAC Traditional name: 5-(acetyloxy)-2-[(2E)-3-[3,5-bis(acetyloxy)phenyl]prop-2-enoyl]phenyl acetate

Database IDs

• PubChem SID: 164257404
• PubChem CID: 42506530

CALCULATED PROPERTIES

• Acid pKa: 15.929394
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3193693
• LogD (pH = 7.4): 2.3193693
• Log P: 2.3193693
• Molar Refractivity: 111.4066 cm^3
• Polarizability: 43.140858 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds