ChemSpider 2D Image | (3E,3aR,4S,5R,7aR)-7a-Methoxy-3-(2-propen-1-ylidene)octahydro-1-benzofuran-4,5-diol | C12H18O4

(3E,3aR,4S,5R,7aR)-7a-Methoxy-3-(2-propen-1-ylidene)octahydro-1-benzofuran-4,5-diol

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID35516620

  • 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

(3E,3aR,4S,5R,7aR)-7a-Methoxy-3-(2-propen-1-yliden)octahydro-1-benzofuran-4,5-diol [German] [ACD/IUPAC Name]
(3E,3aR,4S,5R,7aR)-7a-Methoxy-3-(2-propen-1-ylidene)octahydro-1-benzofuran-4,5-diol [ACD/IUPAC Name]
(3E,3aR,4S,5R,7aR)-7a-Méthoxy-3-(2-propén-1-ylidène)octahydro-1-benzofurane-4,5-diol [French] [ACD/IUPAC Name]
4,5-Benzofurandiol, octahydro-7a-methoxy-3-(2-propen-1-ylidene)-, (3E,3aR,4S,5R,7aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 358.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.9±6.0 kJ/mol
Flash Point: 170.3±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.33
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 86.33
Polar Surface Area: 59 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 187.6±5.0 cm3

Click to predict properties on the Chemicalize site


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