ChemSpider 2D Image | Methyl (2Z)-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-tetraethyl-5a,5b-dimethylhexahydro-3-oxacyclobuta[cd]pentalen-2(1H)-ylidene]acetate | C21H34O3

Methyl (2Z)-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-tetraethyl-5a,5b-dimethylhexahydro-3-oxacyclobuta[cd]pentalen-2(1H)-ylidene]acetate

  • Molecular FormulaC21H34O3
  • Average mass334.493 Da
  • Monoisotopic mass334.250793 Da
  • ChemSpider ID34519877

  • 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

(2Z)-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-Tétraéthyl-5a,5b-diméthylhexahydro-3-oxacyclobuta[cd]pentalén-2(1H)-ylidène]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-tetraethylhexahydro-5a,5b-dimethyl-3-oxacyclobuta[cd]pentalen-2(1H)-ylidene]-, methyl ester, (2Z)- [ACD/Index Name]
Methyl (2Z)-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-tetraethyl-5a,5b-dimethylhexahydro-3-oxacyclobuta[cd]pentalen-2(1H)-ylidene]acetate [ACD/IUPAC Name]
Methyl-(2Z)-[(1R,1aS,3aR,5R,5aR,5bR)-1,1a,3a,5-tetraethyl-5a,5b-dimethylhexahydro-3-oxacyclobuta[cd]pentalen-2(1H)-yliden]acetat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 160.6±16.7 °C
Index of Refraction: 1.527
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13453.36
ACD/KOC (pH 5.5): 31405.48
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13453.36
ACD/KOC (pH 7.4): 31405.48
Polar Surface Area: 36 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 319.3±3.0 cm3

Click to predict properties on the Chemicalize site


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