ChemSpider 2D Image | (3alpha,11R,13beta)-1,2-Didehydro-3,11-epoxycrinan | C16H15NO3

(3α,11R,13β)-1,2-Didehydro-3,11-epoxycrinan

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID58818072

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3α,11R,13β)-1,2-Didehydro-3,11-epoxycrinan [ACD/IUPAC Name]
(3α,11R,13β)-1,2-Didéhydro-3,11-époxycrinan [French] [ACD/IUPAC Name]
3H,7H-3,6,12b-Ethanylylidene[1,3]dioxolo[4,5-h]pyrano[2,3-d][2]benzazepine, 4a,5-dihydro-, (3S,4aR,13S)- [ACD/Index Name]
6900-81-8 [RN]
Apohemanthamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 423.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 134.3±25.9 °C
Index of Refraction: 1.732
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 18.47
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 35.86
ACD/KOC (pH 7.4): 411.33
Polar Surface Area: 31 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 179.4±5.0 cm3

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