ChemSpider 2D Image | (5Z)-5-{(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene}-3-{(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2. 1]hept-1-yl]vinyl}-2(5H)-furanone | C37H48O6

(5Z)-5-{(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene}-3-{(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2. 1]hept-1-yl]vinyl}-2(5H)-furanone

  • Molecular FormulaC37H48O6
  • Average mass588.773 Da
  • Monoisotopic mass588.345093 Da
  • ChemSpider ID9716388

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5Z)-5-{(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-yliden}-3-{(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1 ]hept-1-yl]vinyl}-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-{(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-Dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene}-3-{(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2. 1]hept-1-yl]vinyl}-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-{(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-Dihydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-2,9-diméthyl-2,4,6,8,10-undécapentaén-1-ylidène}-3-{(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-triméthyl-7-oxabicyclo[2.2. 1]hept-1-yl]vinyl}-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxab icyclo[2.2.1]hept-1-yl]ethenyl]-, (5Z)- [ACD/Index Name]
tetrahydroxy-§,k-caroten-6'-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.6±6.0 kJ/mol
Flash Point: 227.6±26.4 °C
Index of Refraction: 1.680
Molar Refractivity: 179.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16697.68
ACD/KOC (pH 5.5): 36657.61
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16697.68
ACD/KOC (pH 7.4): 36657.61
Polar Surface Area: 96 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 474.8±3.0 cm3

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