ChemSpider 2D Image | 3-[(3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propanoic acid | C19H32O5S

3-[(3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propanoic acid

  • Molecular FormulaC19H32O5S
  • Average mass372.519 Da
  • Monoisotopic mass372.197052 Da
  • ChemSpider ID23155254

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propanoic acid [ACD/IUPAC Name]
3-[(3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
3-[(3-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propanoic acid
Acide 3-[(3-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-1-octén-1-yl]-5-oxocyclopentyl}propyl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[3-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl]propyl]thio]- [ACD/Index Name]
3-{(S)-3-[(R)-3-Hydroxy-2-((1R,2R)-3-hydroxy-oct-1-enyl)-5-oxo-cyclopentyl]-propylsulfanyl}-propionic acid
CHEMBL62868

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 291.0±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 47.93
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 310.7±3.0 cm3

Click to predict properties on the Chemicalize site


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