ChemSpider 2D Image | (1R,2E,3R,5Z,7E,9alpha,17beta)-9-Allyl-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-diene-1,3-diol | C31H50O4

(1R,2E,3R,5Z,7E,9α,17β)-9-Allyl-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID30832040

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2E,3R,5Z,7E,9α,17β)-9-Allyl-2-(2-hydroxyethyliden)-17-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,2E,3R,5Z,7E,9α,17β)-9-Allyl-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methyl-2-heptanyl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,2E,3R,5Z,7E,9α,17β)-9-Allyl-2-(2-hydroxyéthylidène)-17-[(2R)-6-hydroxy-6-méthyl-2-heptanyl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 2-(2-hydroxyethylidene)-5-[(2E)-2-[(1R,3aR,5S,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-5-(2-propen-1-yl)-4H-inden-4-ylidene]ethylidene]-, (1R,2E,3R,5Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 644.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 264.0±26.1 °C
Index of Refraction: 1.625
Molar Refractivity: 150.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18713.27
ACD/KOC (pH 5.5): 39773.27
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18713.27
ACD/KOC (pH 7.4): 39773.27
Polar Surface Area: 81 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 424.8±3.0 cm3

Click to predict properties on the Chemicalize site


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