ChemSpider 2D Image | 3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)vinyl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylidene]-3,5,5-trimethylcyclohex yl acetate | C39H48O7

3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)vinyl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylidene]-3,5,5-trimethylcyclohex yl acetate

  • Molecular FormulaC39H48O7
  • Average mass628.794 Da
  • Monoisotopic mass628.340027 Da
  • ChemSpider ID35014470

  • Double-bond stereo - Double-bond stereo

More details:

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

2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-y l)ethenyl]-, (5Z)- [ACD/Index Name]
3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)vinyl]-5-oxo-2(5H)-furanyliden}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-yliden]-3,5,5-trimethylcyclohexyl -acetat [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)vinyl]-5-oxo-2(5H)-furanylidene}-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylidene]-3,5,5-trimethylcyclohex yl acetate [ACD/IUPAC Name]
Acétate de 3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-{4-[(E)-2-(1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl)vinyl]-5-oxo-2(5H)-furanylidène}-3,10-diméthyl-1,3,5,7,9-undécapentaén-1-ylidène]-3,5,5-trimét hylcyclohexyle [French] [ACD/IUPAC Name]
(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-β,ε-caroten-19',11'-olide 3-acetate
3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.7±6.0 kJ/mol
Flash Point: 238.8±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 181.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6974.49
ACD/KOC (pH 5.5): 19623.53
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6974.37
ACD/KOC (pH 7.4): 19623.18
Polar Surface Area: 110 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 545.3±5.0 cm3

Click to predict properties on the Chemicalize site


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