methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

• ChemBase ID: 128717
• Molecular Formular: C25H32O13
• Molecular Mass: 540.51378
• Monoisotopic Mass: 540.18429108
• SMILES: O=C(OCCc1ccc(O)c(O)c1)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
• InChIKey: RFWGABANNQMHMZ-ZCHJGGQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
• IUPAC Traditional name: oleuropein
• Synonyms: Oleuropein; Oleuropein

Database IDs

• CAS Number: 32619-42-4
• PubChem SID: 162223023
• PubChem CID: 5281544
• CHEMBL: 1911053
• Chemspider ID: 4444876
• Wikipedia Title: Oleuropein

CALCULATED PROPERTIES

• Acid pKa: 9.284206
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 0.11120485
• LogD (pH = 7.4): 0.105679266
• Log P: 0.111275755
• Molar Refractivity: 128.2182 cm^3
• Polarizability: 50.971825 Å^3
• Polar Surface Area: 201.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder