ChemSpider 2D Image | (5S)-3-[(4E,11E,13R)-13-{(2R,2'R,5R,5'R)-5'-[(1R,7S)-7-Hydroxy-1-(methoxymethoxy)undecyl]octahydro-2,2'-bifuran-5-yl}-13-(methoxymethoxy)-4,11-tridecadien-6-yn-1-yl]-5-methyl-2(5H)-furanone | C41H66O9

(5S)-3-[(4E,11E,13R)-13-{(2R,2'R,5R,5'R)-5'-[(1R,7S)-7-Hydroxy-1-(methoxymethoxy)undecyl]octahydro-2,2'-bifuran-5-yl}-13-(methoxymethoxy)-4,11-tridecadien-6-yn-1-yl]-5-methyl-2(5H)-furanone

  • Molecular FormulaC41H66O9
  • Average mass702.957 Da
  • Monoisotopic mass702.470703 Da
  • ChemSpider ID9279606
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(5S)-3-[(4E,11E,13R)-13-{(2R,2'R,5R,5'R)-5'-[(1R,7S)-7-Hydroxy-1-(methoxymethoxy)undecyl]octahydro-2,2'-bifuran-5-yl}-13-(methoxymethoxy)-4,11-tridecadien-6-in-1-yl]-5-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-3-[(4E,11E,13R)-13-{(2R,2'R,5R,5'R)-5'-[(1R,7S)-7-Hydroxy-1-(methoxymethoxy)undecyl]octahydro-2,2'-bifuran-5-yl}-13-(methoxymethoxy)-4,11-tridecadien-6-yn-1-yl]-5-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-3-[(4E,11E,13R)-13-{(2R,2'R,5R,5'R)-5'-[(1R,7S)-7-Hydroxy-1-(méthoxyméthoxy)undécyl]octahydro-2,2'-bifuran-5-yl}-13-(méthoxyméthoxy)-4,11-tridécadién-6-yn-1-yl]-5-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 3-[(4E,11E,13R)-13-(methoxymethoxy)-13-[(2R,2'R,5R,5'R)-octahydro-5'-[(1R,7S)-7-hydroxy-1-(methoxymethoxy)undecyl][2,2'-bifuran]-5-yl]-4,11-tridecadien-6-yn-1-yl]-5-methyl-, (5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 779.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 224.6±26.4 °C
Index of Refraction: 1.510
Molar Refractivity: 196.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 2
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25124.83
ACD/KOC (pH 5.5): 49111.00
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25124.83
ACD/KOC (pH 7.4): 49111.00
Polar Surface Area: 102 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 658.0±3.0 cm3

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