ChemSpider 2D Image | (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-Dihydroxy-1-methyl-5-(~2~H_3_)methyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid | C15H19D3O5

(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-Dihydroxy-1-methyl-5-(2H3)methyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid

  • Molecular FormulaC15H19D3O5
  • Average mass285.351 Da
  • Monoisotopic mass285.165558 Da
  • ChemSpider ID9578301
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-Dihydroxy-1-methyl-5-(2H3)methyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-Dihydroxy-1-methyl-5-(2H3)methyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-[(1R,3S,5R,8S)-3,8-dihydroxy-1-methyl-5-(methyl-d3)-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1-méthyl-5-(2H3)méthyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 184.7±22.2 °C
Index of Refraction: 1.639
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.69
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 209.3±3.0 cm3

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