ChemSpider 2D Image | (1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren -8a-yl laurate | C32H50O8

(1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren -8a-yl laurate

  • Molecular FormulaC32H50O8
  • Average mass562.735 Da
  • Monoisotopic mass562.350586 Da
  • ChemSpider ID29814663

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren -8a-yl laurate [ACD/IUPAC Name]
(1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-3,3a,6b-Trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren -8a-yllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, (1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-3,3a,6b-trihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-8aH-cyclopropa[5',6']benz[1',2':7,8]azul eno[5,6-b]oxiren-8a-yl ester [ACD/Index Name]
Laurate de (1aR,1bR,1cS,2aR,3S,3aS,6bR,7R,8aS)-3,3a,6b-trihydroxy-2a-(hydroxyméthyl)-1,1,5,7-tétraméthyl-4-oxo-1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodécahydro-8aH-cyclopropa[5',6']benzo[1',2':7,8]azuléno[5 ,6-b]oxirén-8a-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: 680.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.3±6.0 kJ/mol
Flash Point: 211.5±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205822.02
ACD/KOC (pH 5.5): 221295.52
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205757.63
ACD/KOC (pH 7.4): 221226.28
Polar Surface Area: 137 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 451.0±5.0 cm3

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