ChemSpider 2D Image | (5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-Cyclopentyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene](3,3,4,4-~2~H_4_)pentanoic acid | C21H28D4O4

(5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-Cyclopentyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene](3,3,4,4-2H4)pentanoic acid

  • Molecular FormulaC21H28D4O4
  • Average mass352.501 Da
  • Monoisotopic mass352.255157 Da
  • ChemSpider ID107445922

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-Cyclopentyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenyliden](3,3,4,4-2H4)pentansäure [German] [ACD/IUPAC Name]
(5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-Cyclopentyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene](3,3,4,4-2H4)pentanoic acid [ACD/IUPAC Name]
Acide (5E)-5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-cyclopentyl-3-hydroxy-1-propén-1-yl]-5-hydroxyhexahydro-2(1H)-pentalénylidène](3,3,4,4-2H4)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic-3,3,4,4-d4 acid, 5-[(3aS,4R,5R,6aS)-4-[(1E,3S)-3-cyclopentyl-3-hydroxy-1-propen-1-yl]hexahydro-5-hydroxy-2(1H)-pentalenylidene]-, (5E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 288.3±26.6 °C
Index of Refraction: 1.649
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 46.12
ACD/KOC (pH 5.5): 318.60
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.10
Polar Surface Area: 78 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 277.5±3.0 cm3

Click to predict properties on the Chemicalize site


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