ChemSpider 2D Image | 3,4-Dimethoxybenzyl (1R,2E,4S,5R,9R,11S,12S)-1-ethoxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.0~4,9~]pentadeca-2,7,13-triene-2-carboxyl ate | C38H48N2O8

3,4-Dimethoxybenzyl (1R,2E,4S,5R,9R,11S,12S)-1-ethoxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxyl ate

  • Molecular FormulaC38H48N2O8
  • Average mass660.796 Da
  • Monoisotopic mass660.341064 Da
  • ChemSpider ID9017369

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2E,4S,5R,9R,11S,12S)-1-Éthoxy-5-isopropyl-8,12-diméthyl-11-{[(2E)-3-(1-méthyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadéca-2,7,13-triène-2-carboxylate de 3,4-diméthoxy benzyle [French] [ACD/IUPAC Name]
3,4-Dimethoxybenzyl (1R,2E,4S,5R,9R,11S,12S)-1-ethoxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxyl ate [ACD/IUPAC Name]
3,4-Dimethoxybenzyl-(1R,2E,4S,5R,9R,11S,12S)-1-ethoxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-carboxyla t [German] [ACD/IUPAC Name]
7,10-Epoxybenzocyclodecene-6-carboxylic acid, 7-ethoxy-3,4,4a,7,10,11,12,12a-octahydro-1,10-dimethyl-4-(1-methylethyl)-11-[[(2E)-3-(1-methyl-1H-imidazol-4-yl)-1-oxo-2-propen-1-yl]oxy]-, (3,4-dimethoxy phenyl)methyl ester, (4R,4aS,5E,7R,10S,11S,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 761.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.6±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 181.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 18762.37
ACD/KOC (pH 5.5): 32786.68
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36809.50
ACD/KOC (pH 7.4): 64323.50
Polar Surface Area: 107 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 553.1±7.0 cm3

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