ChemSpider 2D Image | Oleuropein | C25H32O13


  • Molecular FormulaC25H32O13
  • Average mass540.514 Da
  • Monoisotopic mass540.184265 Da
  • ChemSpider ID4444876
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-oxoéthyl}-3-éthylidène-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S,3E,4S)- [ACD/Index Name]
32619-42-4 [RN]
Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethyliden-2-(β-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
Oleuropein [Wiki]
(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid methyl ester
(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4H-pyran-3-carboxylic acid methyl ester
[2S-(2α,3E,4β)]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS114858 [DBID]
AIDS-114858 [DBID]
C09794 [DBID]
  • Miscellaneous
    • Chemical Class:

      A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2<element>H</element>-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl gr oups, respectively and in which the anomeric hydroxy group at position 2 has been converted to its <stereo>beta</stereo>-<stereo>D</stereo>-glucoside and the carboxylic acid moiety of the carboxymethy l substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2<stereo>S</stereo>,3<stereo>E</stereo>,4<stereo>S</stereo> stereoisomer). The most important phenolic compound present in olive cultivars. ChEBI CHEBI:7747

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 772.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 257.0±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.40
Polar Surface Area: 202 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 359.8±5.0 cm3

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