ChemSpider 2D Image | Oleuropein aglycon | C19H22O8

Oleuropein aglycon

  • Molecular FormulaC19H22O8
  • Average mass378.373 Da
  • Monoisotopic mass378.131470 Da
  • ChemSpider ID25936979

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3E,4S)-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester
(2R,3E,4S)-4-{2-[2-(3,4-Dihydroxyphényl)éthoxy]-2-oxoéthyl}-3-éthylidène-2-hydroxy-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2R,3E,4S)- [ACD/Index Name]
31773-95-2 [RN]
Methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethyliden-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
Oleuropein aglycon
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4471855/
oleuropein aglycone
Oleuropein-aglycone
  • Miscellaneous

    • Chemical Class:

      A secoiridoid 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 groups, resp ectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2<stereo>R</stereo>,3<stereo>E</stereo>,4<st ereo>S</stereo> stereoisomer). The most important phenolic compound present in olive cultivars. ChEBI CHEBI:139162
      A secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, resp; ectively and in w hich the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139162
      A secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in whi ch the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound pr esent in olive cultivars. ChEBI CHEBI:139162

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 207.2±23.6 °C
Index of Refraction: 1.626
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 122.86
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.77
ACD/KOC (pH 7.4): 121.75
Polar Surface Area: 123 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 272.2±3.0 cm3

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