ChemSpider 2D Image | cacolide I | C27H39NO6

cacolide I

  • Molecular FormulaC27H39NO6
  • Average mass473.602 Da
  • Monoisotopic mass473.277740 Da
  • ChemSpider ID70999836

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{3-[(3E,7E,12R)-13-(2-Hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl)-4,8,12-trimethyl-3,7-tridecadien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid [ACD/IUPAC Name]
{3-[(3E,7E,12R)-13-(2-Hydroxy-4-methyl-5-oxo-2,5-dihydro-2-furanyl)-4,8,12-trimethyl-3,7-tridecadien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}essigsäure [German] [ACD/IUPAC Name]
1H-Pyrrole-1-acetic acid, 3-[(3E,7E,12R)-13-(2,5-dihydro-2-hydroxy-4-methyl-5-oxo-2-furanyl)-4,8,12-trimethyl-3,7-tridecadien-1-yl]-2,5-dihydro-2-oxo- [ACD/Index Name]
Acide {3-[(3E,7E,12R)-13-(2-hydroxy-4-méthyl-5-oxo-2,5-dihydro-2-furanyl)-4,8,12-triméthyl-3,7-tridécadién-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acétique [French] [ACD/IUPAC Name]
cacolide I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 714.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.2±6.0 kJ/mol
Flash Point: 385.6±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 16.08
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 414.6±3.0 cm3

Click to predict properties on the Chemicalize site


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