ChemSpider 2D Image | [(1S,4S,5R,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-7-yl]methyl benzoate | C39H54O8

[(1S,4S,5R,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl benzoate

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID34559386

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(1S,4S,5R,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,4S,5R,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de [(1S,4S,5R,6R,9S,10R,12S,14R)-12-(dodecanoyloxy)-4,5,6-trihydroxy-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-7-yl]méthyle [French] [ACD/IUPAC Name]
Dodecanoic acid, (1aR,2S,5R,5aR,6S,8aS,9R,10aS)-4-[(benzoyloxy)methyl]-1,1a,2,5,5a,6,9,10-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-11-oxo-10aH-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-1 0a-yl ester [ACD/Index 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: 732.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 217.9±26.4 °C
Index of Refraction: 1.584
Molar Refractivity: 179.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 9.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4432170.50
ACD/LogD (pH 7.4): 9.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4431844.50
Polar Surface Area: 130 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 535.6±5.0 cm3

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