ChemSpider 2D Image | (5Z)-7-{(1S,2R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid | C21H34O3S

(5Z)-7-{(1S,2R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid

  • Molecular FormulaC21H34O3S
  • Average mass366.558 Da
  • Monoisotopic mass366.222870 Da
  • ChemSpider ID21259259

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5Z)-7-{(1S,2R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1S,2R,5S)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1S,2R,5S)-3-[(1E,3R)-3-hydroxy-1-octen-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1S,2R,5S)-3-[(1E,3R)-3-hydroxy-1-octén-1-yl]-6-thiabicyclo[3.1.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 276.0±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 680.04
ACD/KOC (pH 5.5): 2177.72
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 10.87
ACD/KOC (pH 7.4): 34.80
Polar Surface Area: 83 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 329.3±3.0 cm3

Click to predict properties on the Chemicalize site


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