ChemSpider 2D Image | Pinane Thromboxane A2 | C24H40O3

Pinane Thromboxane A2

  • Molecular FormulaC24H40O3
  • Average mass376.573 Da
  • Monoisotopic mass376.297760 Da
  • ChemSpider ID29341956
  • 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-{(1S,2R,3R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
15(R)-Pinane Thromboxane A2
5-Heptenoic acid, 7-[(1S,2R,3R,5S)-3-[(1E,3R)-3-hydroxy-1-octen-1-yl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
71111-01-8 [RN]
71154-83-1 [RN]
Acide (5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3R)-3-hydroxy-1-octén-1-yl]-6,6-diméthylbicyclo[3.1.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
Pinane Thromboxane A2
(5Z)-7-[(1S,2R,3R,5S)-3-[(1E,3R)-3-hydroxy-1-octen-1-yl]-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid
(Z)-7-[(1S,3R,4R,5S)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 508.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 275.5±19.7 °C
Index of Refraction: 1.532
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 13168.14
ACD/KOC (pH 5.5): 18187.85
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 210.51
ACD/KOC (pH 7.4): 290.76
Polar Surface Area: 58 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 368.3±3.0 cm3

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