ChemSpider 2D Image | (1S,3R)-3-Hydroxy-4-{(1E,3E,5E,7E,9E,11Z)-11-[4-{2-[(1S)-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-yl}-3,5,5-trimethylc yclohexyl acetate | C39H50O7

(1S,3R)-3-Hydroxy-4-{(1E,3E,5E,7E,9E,11Z)-11-[4-{2-[(1S)-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-yl}-3,5,5-trimethylc yclohexyl acetate

  • Molecular FormulaC39H50O7
  • Average mass630.810 Da
  • Monoisotopic mass630.355652 Da
  • ChemSpider ID59700222

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,3R)-3-Hydroxy-4-{(1E,3E,5E,7E,9E,11Z)-11-[4-{2-[(1S)-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-yl}-3,5,5-trimethylcy clohexyl-acetat [German] [ACD/IUPAC Name]
(1S,3R)-3-Hydroxy-4-{(1E,3E,5E,7E,9E,11Z)-11-[4-{2-[(1S)-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-yl}-3,5,5-trimethylc yclohexyl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E,10E)-11-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cycloh exen-1-yl]ethenyl]-, (5Z)- [ACD/Index Name]
Acétate de (1S,3R)-3-hydroxy-4-{(1E,3E,5E,7E,9E,11Z)-11-[4-{2-[(1S)-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-yl}-3,5,5 -triméthylcyclohexyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 758.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.1±6.0 kJ/mol
Flash Point: 227.5±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 181.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11283.01
ACD/KOC (pH 5.5): 27689.47
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11282.81
ACD/KOC (pH 7.4): 27688.98
Polar Surface Area: 110 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 546.4±5.0 cm3

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