ChemSpider 2D Image | [(3S,6S)-6-{(2R,5S)-5-[(9Z,11E)-9,11,16-Heptadecatrien-1-yl]tetrahydro-2-furanyl}-1,2-dioxan-3-yl]acetic acid | C27H44O5

[(3S,6S)-6-{(2R,5S)-5-[(9Z,11E)-9,11,16-Heptadecatrien-1-yl]tetrahydro-2-furanyl}-1,2-dioxan-3-yl]acetic acid

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID26374971

  • 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

[(3S,6S)-6-{(2R,5S)-5-[(9Z,11E)-9,11,16-Heptadecatrien-1-yl]tetrahydro-2-furanyl}-1,2-dioxan-3-yl]acetic acid [ACD/IUPAC Name]
[(3S,6S)-6-{(2R,5S)-5-[(9Z,11E)-9,11,16-Heptadecatrien-1-yl]tetrahydro-2-furanyl}-1,2-dioxan-3-yl]essigsäure [German] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 6-[(2R,5S)-5-[(9Z,11E)-9,11,16-heptadecatrien-1-yl]tetrahydro-2-furanyl]-, (3S,6S)- [ACD/Index Name]
Acide [(3S,6S)-6-{(2R,5S)-5-[(9Z,11E)-9,11,16-heptadécatrién-1-yl]tétrahydro-2-furanyl}-1,2-dioxan-3-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 177.1±18.9 °C
Index of Refraction: 1.497
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 6403.94
ACD/KOC (pH 5.5): 8666.52
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 102.65
ACD/KOC (pH 7.4): 138.92
Polar Surface Area: 65 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 441.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement