ChemSpider 2D Image | (2Z,4E)-5-[(1S,4S,6S)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal | C15H22O3

(2Z,4E)-5-[(1S,4S,6S)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID58837425

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z,4E)-5-[(1S,4S,6S)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal [German] [ACD/IUPAC Name]
(2Z,4E)-5-[(1S,4S,6S)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal [ACD/IUPAC Name]
(2Z,4E)-5-[(1S,4S,6S)-4-Hydroxy-2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-méthyl-2,4-pentadiénal [French] [ACD/IUPAC Name]
2,4-Pentadienal, 5-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
2-cis,4-trans-xanthoxin
Xanthoxin [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 132.6±20.0 °C
Index of Refraction: 1.582
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 199.13
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.44
ACD/KOC (pH 7.4): 199.13
Polar Surface Area: 50 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 217.3±3.0 cm3

Click to predict properties on the Chemicalize site


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