ChemSpider 2D Image | (1aS,2Z,4aS,6S,7S,7aR,8R,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate | C31H38O7

(1aS,2Z,4aS,6S,7S,7aR,8R,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate

  • Molecular FormulaC31H38O7
  • Average mass522.629 Da
  • Monoisotopic mass522.261780 Da
  • ChemSpider ID113612062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aS,2Z,4aS,6S,7S,7aR,8R,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylen-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl-benzoat [German] [ACD/IUPAC Name]
(1aS,2Z,4aS,6S,7S,7aR,8R,11aS)-4a,8-Diacetoxy-1,1,3,6-tetramethyl-9-methylene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate [ACD/IUPAC Name]
4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a,8-bis(acetyloxy)-7-(benzoyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-, (1aS,2Z,4aS,6S,7S,7aR,8R,11aS)- [ACD/Index Name]
Benzoate de (1aS,2Z,4aS,6S,7S,7aR,8R,11aS)-4a,8-diacétoxy-1,1,3,6-tétraméthyl-9-méthylène-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodécahydro-1H-cyclopenta[a]cyclopropa[f][11]annulén-7-yle [French] [ACD/IUPAC 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: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 249.0±30.2 °C
Index of Refraction: 1.557
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75939.78
ACD/KOC (pH 5.5): 108397.77
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75939.78
ACD/KOC (pH 7.4): 108397.77
Polar Surface Area: 96 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 438.9±5.0 cm3

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