ChemSpider 2D Image | ingenol | C20H28O5

ingenol

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID28420753

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-on [German] [ACD/IUPAC Name]
(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one [ACD/IUPAC Name]
(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-Trihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyltétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-15-one [French] [ACD/IUPAC Name]
1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-, (1aR,2R,5R,5aR,6S,8aS,9R,10aR)- [ACD/Index Name]
ingenol
(1S,4S,5R,6R,9R,10R,12R,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
88729-04-8 [RN]
Isoingenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 284.7±26.6 °C
Index of Refraction: 1.625
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.59
ACD/KOC (pH 5.5): 937.42
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.59
ACD/KOC (pH 7.4): 937.40
Polar Surface Area: 98 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 260.1±5.0 cm3

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