ChemSpider 2D Image | (2S,3aS,6aR)-5-Hexyl-6a-[3-(2-methylphenyl)-1-propen-2-yl]-6-(4-nitrophenyl)-1,2,3,3a,4,6a-hexahydro-2-pentalenyl acetate | C32H39NO4

(2S,3aS,6aR)-5-Hexyl-6a-[3-(2-methylphenyl)-1-propen-2-yl]-6-(4-nitrophenyl)-1,2,3,3a,4,6a-hexahydro-2-pentalenyl acetate

  • Molecular FormulaC32H39NO4
  • Average mass501.656 Da
  • Monoisotopic mass501.287903 Da
  • ChemSpider ID25939745

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3aS,6aR)-5-Hexyl-6a-[3-(2-methylphenyl)-1-propen-2-yl]-6-(4-nitrophenyl)-1,2,3,3a,4,6a-hexahydro-2-pentalenyl acetate [ACD/IUPAC Name]
(2S,3aS,6aR)-5-Hexyl-6a-[3-(2-methylphenyl)-1-propen-2-yl]-6-(4-nitrophenyl)-1,2,3,3a,4,6a-hexahydro-2-pentalenyl-acetat [German] [ACD/IUPAC Name]
2-Pentalenol, 5-hexyl-1,2,3,3a,6,6a-hexahydro-3a-[1-[(2-methylphenyl)methyl]ethenyl]-4-(4-nitrophenyl)-, acetate (ester), (2S,3aR,6aS)- [ACD/Index Name]
Acétate de (2S,3aS,6aR)-5-hexyl-6a-[3-(2-méthylphényl)-1-propén-2-yl]-6-(4-nitrophényl)-1,2,3,3a,4,6a-hexahydro-2-pentalényle [French] [ACD/IUPAC Name]
(2S,3aS,6aR)-5-hexyl-6-(4-nitrophenyl)-6a-(3-o-tolylprop-1-en-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl acetate
MFCD18800568 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 196.9±33.5 °C
Index of Refraction: 1.581
Molar Refractivity: 146.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.67
ACD/LogD (pH 5.5): 9.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4297953.00
ACD/LogD (pH 7.4): 9.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4297953.00
Polar Surface Area: 72 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 440.7±5.0 cm3

Click to predict properties on the Chemicalize site


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