ChemSpider 2D Image | {[(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl](1,2,3,3-~2~H_4_)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid | C23H30D4O5

{[(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl](1,2,3,3-2H4)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid

  • Molecular FormulaC23H30D4O5
  • Average mass394.538 Da
  • Monoisotopic mass394.265717 Da
  • ChemSpider ID58784095

  • 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

{[(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl](1,2,3,3-2H4)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid [ACD/IUPAC Name]
{[(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl](1,2,3,3-2H4)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalin-5-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-3-d-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl-1,2,3-d3]oxy]- [ACD/Index Name]
Acide {[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl](1,2,3,3-2H4)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalén-5-yl]oxy}acétique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 199.3±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 15.71
ACD/KOC (pH 5.5): 55.68
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.63
Polar Surface Area: 87 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 337.1±3.0 cm3

Click to predict properties on the Chemicalize site


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