ChemSpider 2D Image | (4aR,5R,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C20H29NO3

(4aR,5R,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID114815291

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5R,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4aR,5R,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aR,5R,6R,8aR)- [ACD/Index Name]
Acide (4aR,5R,6R,8aR)-5,6,8a-triméthyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)éthyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylique [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: 529.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 273.9±27.9 °C
Index of Refraction: 1.527
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 51.99
ACD/KOC (pH 5.5): 363.12
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.93
Polar Surface Area: 66 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 301.3±3.0 cm3

Click to predict properties on the Chemicalize site


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