2-(4-hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

• ChemBase ID: 128716
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: O=CC[C@H](/C(=C\C)/C=O)CC(=O)OCCc1ccc(O)cc1
• Canonical SMILES: O=CC[C@H](/C(=C\C)/C=O)CC(=O)OCCc1ccc(cc1)O
• InChI: InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1
• InChIKey: VPOVFCBNUOUZGG-VAKDEWRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)ethyl (3S,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
• IUPAC Traditional name: oleocanthal
• Synonyms: Oleocanthal

Database IDs

• CAS Number: 289030-99-5
• PubChem SID: 162223022
• PubChem CID: 11652416
• Chemspider ID: 9827154
• Wikipedia Title: Oleocanthal

CALCULATED PROPERTIES

• Acid pKa: 9.5036955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8335621
• LogD (pH = 7.4): 1.8302176
• Log P: 1.8336049
• Molar Refractivity: 83.2712 cm^3
• Polarizability: 31.874647 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true