ChemSpider 2D Image | (5R)-5-Hydroxy-4-{(3E,5E,7E,9E,11Z,13Z,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,3,7,12,16-pentamethyl-17-oxo-1,3,5,7,9,11,13,15-octadecaoctaen-1-ylidene}-3,3-dimet hylcyclohexyl acetate | C42H58O6

(5R)-5-Hydroxy-4-{(3E,5E,7E,9E,11Z,13Z,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,3,7,12,16-pentamethyl-17-oxo-1,3,5,7,9,11,13,15-octadecaoctaen-1-ylidene}-3,3-dimet hylcyclohexyl acetate

  • Molecular FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID4476280

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(5R)-5-Hydroxy-4-{(3E,5E,7E,9E,11Z,13Z,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,3,7,12,16-pentamethyl-17-oxo-1,3,5,7,9,11,13,15-octadecaoctaen-1-yliden}-3,3-dimeth ylcyclohexyl-acetat [German] [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-{(3E,5E,7E,9E,11Z,13Z,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,3,7,12,16-pentamethyl-17-oxo-1,3,5,7,9,11,13,15-octadecaoctaen-1-ylidene}-3,3-dimet hylcyclohexyl acetate [ACD/IUPAC Name]
3,5,7,9,11,13,15,17-Octadecaoctaen-2-one, 18-[(6R)-4-(acetyloxy)-6-hydroxy-2,2-dimethylcyclohexylidene]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3,7,12,16,17-pentamethyl-, (3E,5Z,7Z,9E,11E,13E,15E)- [ACD/Index Name]
Acétate de (5R)-5-hydroxy-4-{(3E,5E,7E,9E,11Z,13Z,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,3,7,12,16-pentaméthyl-17-oxo-1,3,5,7,9,11,13,15-octadécaoctaén-1-ylidène }-3,3-diméthylcyclohexyle [French] [ACD/IUPAC 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: 772.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 226.1±26.4 °C
Index of Refraction: 1.559
Molar Refractivity: 195.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 232936.77
ACD/KOC (pH 5.5): 241793.06
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 232936.77
ACD/KOC (pH 7.4): 241793.06
Polar Surface Area: 96 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 604.5±5.0 cm3

Click to predict properties on the Chemicalize site


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