ChemSpider 2D Image | (1S,2S,5R,8R,9R,10S,11R,12S,14R)-5-Hydroxy-11-methyl-6-(~2~H_2_)methylene-17-oxo-13,16-dioxahexacyclo[9.4.2.1~5,8~.0~1,10~.0~2,8~.0~12,14~]octadecane-9-carboxylic acid | C19H20D2O6

(1S,2S,5R,8R,9R,10S,11R,12S,14R)-5-Hydroxy-11-methyl-6-(2H2)methylene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylic acid

  • Molecular FormulaC19H20D2O6
  • Average mass348.387 Da
  • Monoisotopic mass348.154205 Da
  • ChemSpider ID111310533

  • defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,5R,8R,9R,10S,11R,12S,14R)-5-Hydroxy-11-methyl-6-(2H2)methylen-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecan-9-carbonsäure [German] [ACD/IUPAC Name]
(1S,2S,5R,8R,9R,10S,11R,12S,14R)-5-Hydroxy-11-methyl-6-(2H2)methylene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylic acid [ACD/IUPAC Name]
2a,9-(Epoxymethano)-5,7a-methanocyclohept[1,2]indeno[5,6-b]oxirene-8-carboxylic acid, dodecahydro-5-hydroxy-9-methyl-6-(methylene-d2)-10-oxo-, (1aR,2aS,2bS,5R,7aR,8R,8aS,9R,9aS)- [ACD/Index Name]
Acide (1S,2S,5R,8R,9R,10S,11R,12S,14R)-5-hydroxy-11-méthyl-6-(2H2)méthylène-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadécane-9-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 225.7±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 84.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 229.2±5.0 cm3

Click to predict properties on the Chemicalize site


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