ChemSpider 2D Image | (4aR,5S,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxotetrahydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid | C20H30O4

(4aR,5S,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxotetrahydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID28532932

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(4aR,5S,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxotetrahydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4aR,5S,6R,8aR)-5,6,8a-Trimethyl-5-[2-(2-oxotetrahydro-3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-5-[2-(tetrahydro-2-oxo-3-furanyl)ethyl]-, (4aR,5S,6R,8aR)- [ACD/Index Name]
Acide (4aR,5S,6R,8aR)-5,6,8a-triméthyl-5-[2-(2-oxotétrahydro-3-furanyl)éthyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxotetrahydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
ballotenic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 171.9±14.7 °C
Index of Refraction: 1.511
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 159.87
ACD/KOC (pH 5.5): 814.15
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 13.31
Polar Surface Area: 64 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 305.0±3.0 cm3

Click to predict properties on the Chemicalize site


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