ChemSpider 2D Image | (1'R,2'S,3S,5'R,6'S,8'S)-4'-Methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.0~2,6~.0~5,11~]dodecan]-2(1H)-one | C20H22N2O2

(1'R,2'S,3S,5'R,6'S,8'S)-4'-Methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.02,6.05,11]dodecan]-2(1H)-one

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID58172150

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1'R,2'S,3S,5'R,6'S,8'S)-4'-Methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.02,6.05,11]dodecan]-2(1H)-one [ACD/IUPAC Name]
Gelsemine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.2±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 28.21
Polar Surface Area: 42 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 241.1±5.0 cm3

Click to predict properties on the Chemicalize site


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