ChemSpider 2D Image | (1S,4aR,5S)-5-[2-(3-furanyl)ethyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid | C20H28O3

(1S,4aR,5S)-5-[2-(3-furanyl)ethyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID22913131

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,4aR,5S)-5-[2-(3-furanyl)ethyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
(1S,4aR,5S)-5-[2-(3-Furyl)ethyl]-1,4a,6-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
(1S,4aR,5S)-5-[2-(3-Furyl)ethyl]-1,4a,6-trimethyl-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-1,2,3,4,4a,5,8,8a-octahydro-1,4a,6-trimethyl-, (1S,4aR,5S)- [ACD/Index Name]
Acide (1S,4aR,5S)-5-[2-(3-furyl)éthyl]-1,4a,6-triméthyl-1,2,3,4,4a,5,8,8a-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: 428.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 212.7±26.8 °C
Index of Refraction: 1.519
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1168.74
ACD/KOC (pH 5.5): 3066.23
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 18.46
ACD/KOC (pH 7.4): 48.43
Polar Surface Area: 50 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 296.2±3.0 cm3

Click to predict properties on the Chemicalize site


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