ChemSpider 2D Image | AGN 191976 | C21H34O6

AGN 191976

  • Molecular FormulaC21H34O6
  • Average mass382.491 Da
  • Monoisotopic mass382.235535 Da
  • ChemSpider ID34980749

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5Z)-7-{(1R,5S,6R,7R)-7-[(3S)-3-Hydroxyoctyl]-3-oxo-2,4-dioxabicyclo[3.2.1]oct-6-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,5S,6R,7R)-7-[(3S)-3-Hydroxyoctyl]-3-oxo-2,4-dioxabicyclo[3.2.1]oct-6-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,5S,6R,7R)-7-[(3S)-3-hydroxyoctyl]-3-oxo-2,4-dioxabicyclo[3.2.1]oct-6-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,5S,6R,7R)-7-[(3S)-3-hydroxyoctyl]-3-oxo-2,4-dioxabicyclo[3.2.1]oct-6-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
AGN 191976
(Z)-7-[(1R,5S,6R,7R)-7-[(3S)-3-hydroxyoctyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
159359-94-1 [RN]
AGN191976
AGN-191976
AGN-191976|AGN191976

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 199.8±15.3 °C
Index of Refraction: 1.503
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 53.83
ACD/KOC (pH 5.5): 353.76
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 93 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 344.4±3.0 cm3

Click to predict properties on the Chemicalize site


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