ChemSpider 2D Image | secoaggregatalactone A | C17H30O4

secoaggregatalactone A

  • Molecular FormulaC17H30O4
  • Average mass298.418 Da
  • Monoisotopic mass298.214417 Da
  • ChemSpider ID28284785

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E)-2-[(1S)-1-Hydroxy-2-oxopropyl]-2-tridécénoate de méthyle [French] [ACD/IUPAC Name]
1058636-11-5 [RN]
2-Tridecenoic acid, 2-[(1S)-1-hydroxy-2-oxopropyl]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]-2-tridecenoate [ACD/IUPAC Name]
Methyl-(2E)-2-[(1S)-1-hydroxy-2-oxopropyl]-2-tridecenoat [German] [ACD/IUPAC Name]
secoaggregatalactone A
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate
secoaggregatalactone-A
  • Miscellaneous

    • Chemical Class:

      An enoate ester obtained by the formal condensation (2<stereo>E</stereo>)-2-[(1<stereo>S</stereo>)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from <ital>Lindera aggregata</ital> , it exhibits apoptotic activity against human hepatoma hep G2 cells. ChEBI CHEBI:66458
      An enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. ChEBI CHEBI:66458
      An enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata; , it exhibits apoptotic activity against huma n hepatoma hep G2 cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66458

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

Density: 1.0±0.1 g/cm3
Boiling Point: 418.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±6.0 kJ/mol
Flash Point: 140.6±22.2 °C
Index of Refraction: 1.470
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7206.62
ACD/KOC (pH 5.5): 20088.85
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7206.21
ACD/KOC (pH 7.4): 20087.71
Polar Surface Area: 64 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 301.1±3.0 cm3

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