ChemSpider 2D Image | 4-Hydroxy-1-methyl-2-oxocyclohexyl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate | C28H44O5

4-Hydroxy-1-methyl-2-oxocyclohexyl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID78445176

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-Diméthyl-2-heptanyl]-7a-méthyl-5-oxooctahydro-4H-indén-4-ylidène}acétate de 4-hydroxy-1-méthyl-2-oxocyclohexyle [French] [ACD/IUPAC Name]
4-Hydroxy-1-methyl-2-oxocyclohexyl (2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-ylidene}acetate [ACD/IUPAC Name]
4-Hydroxy-1-methyl-2-oxocyclohexyl-(2Z)-{(1R,3aR,7aR)-1-[(2R)-5,6-dimethyl-2-heptanyl]-7a-methyl-5-oxooctahydro-4H-inden-4-yliden}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1R,3aR,7aR)-octahydro-7a-methyl-5-oxo-1-[(1R)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]-, 4-hydroxy-1-methyl-2-oxocyclohexyl ester, (2Z)- [ACD/Index Name]
Chaxine D

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 178.8±23.6 °C
Index of Refraction: 1.522
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3977.42
ACD/KOC (pH 5.5): 13127.69
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3977.42
ACD/KOC (pH 7.4): 13127.69
Polar Surface Area: 81 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 422.2±5.0 cm3

Click to predict properties on the Chemicalize site


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