ChemSpider 2D Image | (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl benzoate | C27H34O5

(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl benzoate

  • Molecular FormulaC27H34O5
  • Average mass438.556 Da
  • Monoisotopic mass438.240631 Da
  • ChemSpider ID24718450
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl benzoate [ACD/IUPAC Name]
(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl-benzoat [German] [ACD/IUPAC Name]
5H-Cyclopenta[10,11]cyclopropa[5,6]cycloundec[1,2-b]oxiren-5-one, 4a-(benzoyloxy)-1a,1b,2,3,4,4a,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3,6,8,8,10a-pentamethyl-, (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)- [ACD/Index Name]
Benzoate de (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-hydroxy-3,6,8,8,10a-pentaméthyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodécahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundéca[1,2-b]oxirén-4a-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 185.0±23.6 °C
Index of Refraction: 1.588
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9889.93
ACD/KOC (pH 5.5): 25197.01
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9889.93
ACD/KOC (pH 7.4): 25197.01
Polar Surface Area: 76 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

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