ChemSpider 2D Image | [(6Z)-2-Hydroxy-6,8,8,10a-tetramethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benz oate | C36H40O7

[(6Z)-2-Hydroxy-6,8,8,10a-tetramethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benz oate

  • Molecular FormulaC36H40O7
  • Average mass584.699 Da
  • Monoisotopic mass584.277405 Da
  • ChemSpider ID24689828

  • 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

[(6Z)-2-Hydroxy-6,8,8,10a-tetramethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl benz oate [ACD/IUPAC Name]
[(6Z)-2-Hydroxy-6,8,8,10a-tetramethyl-5-oxo-4a-{[(2E)-3-phenyl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-3-yl]methyl-benz oat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (6Z)-3-[(benzoyloxy)methyl]-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-6,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundec[1,2-b]oxiren-4a -yl ester, (2E)- [ACD/Index Name]
Benzoate de [(6Z)-2-hydroxy-6,8,8,10a-tétraméthyl-5-oxo-4a-{[(2E)-3-phényl-2-propenoyl]oxy}-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodécahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundéca[1,2-b]oxirén-3-yl ]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455066/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 220.8±26.4 °C
Index of Refraction: 1.615
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 120054.28
ACD/KOC (pH 5.5): 150451.59
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 120054.15
ACD/KOC (pH 7.4): 150451.42
Polar Surface Area: 102 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 461.2±5.0 cm3

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