ChemSpider 2D Image | (5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-3-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1 -yl]vinyl}-2(5H)-furanone | C37H46O5

(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-3-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1 -yl]vinyl}-2(5H)-furanone

  • Molecular FormulaC37H46O5
  • Average mass570.758 Da
  • Monoisotopic mass570.334534 Da
  • ChemSpider ID24607936

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanone
(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-in-1-yliden}-3-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1- yl]vinyl}-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene}-3-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1 -yl]vinyl}-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-{(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-2,9-diméthyl-2,4,6,8-undécatétraén-10-yn-1-ylidène}-3-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1 -yl]vinyl}-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4 .1.0]hept-1-yl]ethenyl]-, (5Z)- [ACD/Index Name]
54369-11-8 [RN]
(3S,5R,6S,3'R)-5,6-Epoxy-3,3'-dihydroxy-7',8'-dihydro-5,6-dihydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Pyrrhoxanthinol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 736.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.6±6.0 kJ/mol
Flash Point: 227.0±26.4 °C
Index of Refraction: 1.598
Molar Refractivity: 167.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47753.23
ACD/KOC (pH 5.5): 77770.05
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47753.23
ACD/KOC (pH 7.4): 77770.05
Polar Surface Area: 79 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 491.9±5.0 cm3

Click to predict properties on the Chemicalize site


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