ChemSpider 2D Image | (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-12-yl laurate | C32H50O7

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

  • Molecular FormulaC32H50O7
  • Average mass546.735 Da
  • Monoisotopic mass546.355652 Da
  • ChemSpider ID44208881

  • 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)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-12-yl laurate [ACD/IUPAC Name]
(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-12-yllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, (1aR,2S,5R,5aR,6S,8aS,9R,10aS)-1,1a,2,5,5a,6,9,10-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-10aH-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-10a-yl ester [ACD/Index Name]
Laurate de (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-12-yle [French] [ACD/IUPAC Name]
13-Oxyingenol dodecanoat
54706-70-6 [RN]
Dodecanoic acid ingenol ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 201.6±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 304198.91
ACD/KOC (pH 5.5): 292697.00
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 304182.19
ACD/KOC (pH 7.4): 292680.94
Polar Surface Area: 124 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 456.0±5.0 cm3

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