ChemSpider 2D Image | (2Z)-2-{2-[(1R,7R,8R,9R,11S)-11-Hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.0~1,7~]tridec-3-en-8-yl]ethyl}-2-butene-1,4-diol | C20H32O4

(2Z)-2-{2-[(1R,7R,8R,9R,11S)-11-Hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl}-2-butene-1,4-diol

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID34516324
  • 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

(2Z)-2-{2-[(1R,7R,8R,9R,11S)-11-Hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl}-2-buten-1,4-diol [German] [ACD/IUPAC Name]
(2Z)-2-{2-[(1R,7R,8R,9R,11S)-11-Hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl}-2-butene-1,4-diol [ACD/IUPAC Name]
(2Z)-2-{2-[(1R,7R,8R,9R,11S)-11-Hydroxy-3,9-diméthyl-12-oxatricyclo[6.3.2.01,7]tridéc-3-én-8-yl]éthyl}-2-butène-1,4-diol [French] [ACD/IUPAC Name]
2-Butene-1,4-diol, 2-[2-[(1R,2R,4S,4aR,9aR)-3,4,5,8,9,9a-hexahydro-4-hydroxy-2,6-dimethyl-4a,1-(epoxymethano)-4aH-benzocyclohepten-1(2H)-yl]ethyl]-, (2Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.60
ACD/KOC (pH 5.5): 402.81
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.60
ACD/KOC (pH 7.4): 402.81
Polar Surface Area: 70 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 288.4±5.0 cm3

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