ChemSpider 2D Image | (1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-Triacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C33H40O10

(1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-Triacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate

  • Molecular FormulaC33H40O10
  • Average mass596.665 Da
  • Monoisotopic mass596.262146 Da
  • ChemSpider ID558775

  • 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

(1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-Triacetoxy-2,5,8,8-tetramethyl-12-methylen-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
(1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-Triacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
1H-Cyclopentacyclododecene-4,9-dione, 3a,10,13-tris(acetyloxy)-1-(benzoyloxy)-2,3,3a,5,8,10,11,12,13,13a-decahydro-2,5,8,8-tetramethyl-12-methylene-, (1S,2R,3aR,5S,6E,10R,13R,13aR)- [ACD/Index Name]
Benzoate de (1S,2R,3aR,5S,6E,10R,13R,13aR)-3a,10,13-triacétoxy-2,5,8,8-tétraméthyl-12-méthylène-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodécahydro-1H-cyclopenta[12]annulén-1-yle [French] [ACD/IUPAC Name]
(1R,2S,3aS,5R,6E,10S,13S,13aS)-3a,10,13-tris(acetyloxy)-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-1-yl rel-benzoate
(2R*,3S*,4R*, 5R*,8R*,13S*,15R*)-5,8,15-Triacetoxy-3-benzoyloxy-9,14-dioxojatropha-6(17),11E-diene
(2R*,3S*,4R*,5R*,8R*,13S*,15R*)-5,8,15-Triacetoxy-3-benzoyloxy-9,14-dioxojatropha-6(17),11E-diene
Benzoic acid 3a,10,13-triacetoxy-2,5,8,8-tetramethyl-12-methylene-4,9-dioxo-2,3,3a,4,5,8,9,10,11,12,13,13a-dodecahydro-1H-cyclopentacyclododecen-1-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 270.6±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 154.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2759.81
ACD/KOC (pH 5.5): 10105.94
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2759.81
ACD/KOC (pH 7.4): 10105.94
Polar Surface Area: 139 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 489.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement