ChemSpider 2D Image | (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl benzoate | C27H36O6

(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl benzoate

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID30828797

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl benzoate [ACD/IUPAC Name]
(1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-Trihydroxy-1,1,2a,5,7a-pentamethyl-3-oxotetradecahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]inden-6-yl-benzoat [German] [ACD/IUPAC Name]
3H-Cyclopropa[4,5]cyclohept[1,2-f]inden-3-one, 6-(benzoyloxy)tetradecahydro-2,3a,7-trihydroxy-1,1,2a,5,7a-pentamethyl-, (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)- [ACD/Index Name]
Benzoate de (1aR,2R,2aR,3aR,5S,6S,6aS,7R,7aR,9aS)-2,3a,7-trihydroxy-1,1,2a,5,7a-pentaméthyl-3-oxotétradécahydro-1H-cyclopropa[4,5]cyclohepta[1,2-f]indén-6-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 194.7±23.6 °C
Index of Refraction: 1.605
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2360.30
ACD/KOC (pH 5.5): 9035.80
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2360.21
ACD/KOC (pH 7.4): 9035.46
Polar Surface Area: 104 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 355.1±5.0 cm3

Click to predict properties on the Chemicalize site


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