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

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

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID34559382

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5S,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl benzoate [ACD/IUPAC Name]
(1S,4S,5S,6R,9S,10R,12S,14R)-12-(Dodecanoyloxy)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,4S,5S,6R,9S,10R,12S,14R)-12-(dodecanoyloxy)-5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
Dodecanoic acid, (1aR,2S,5R,5aS,6S,8aS,9R,10aS)-6-(benzoyloxy)-1,1a,2,5,5a,6,9,10-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-10aH-2,8a-methanocyclopenta[a]cyclopropa[e]cyclo decen-10a-yl ester [ACD/Index Name]
184221-48-5 [RN]
3-o-benzoyl-13-o-dodecanoylingenol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 218.7±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: 9.99
ACD/LogD (pH 5.5): 9.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5515892.00
ACD/LogD (pH 7.4): 9.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5515238.00
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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