ChemSpider 2D Image | (1aS,3R,4aS,6R,7R,7aR)-3-(2-Hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)hexahydro-4aH-oxireno[d][1]benzofuran-7-ol | C16H22O4

(1aS,3R,4aS,6R,7R,7aR)-3-(2-Hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)hexahydro-4aH-oxireno[d][1]benzofuran-7-ol

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID35516903

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,3R,4aS,6R,7R,7aR)-3-(2-Hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-in-1-yl)hexahydro-4aH-oxireno[d][1]benzofuran-7-ol [German] [ACD/IUPAC Name]
(1aS,3R,4aS,6R,7R,7aR)-3-(2-Hydroxy-2-propanyl)-6-(3-methyl-3-buten-1-yn-1-yl)hexahydro-4aH-oxireno[d][1]benzofuran-7-ol [ACD/IUPAC Name]
(1aS,3R,4aS,6R,7R,7aR)-3-(2-Hydroxy-2-propanyl)-6-(3-méthyl-3-butén-1-yn-1-yl)hexahydro-4aH-oxiréno[d][1]benzofuran-7-ol [French] [ACD/IUPAC Name]
6H-Oxireno[d]benzofuran-3-methanol, hexahydro-7-hydroxy-α,α-dimethyl-6-(3-methyl-3-buten-1-yn-1-yl)-, (1aS,3R,4aS,6R,7R,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: 451.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±6.0 kJ/mol
Flash Point: 226.7±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 74.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.88
ACD/KOC (pH 5.5): 216.79
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 216.79
Polar Surface Area: 62 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 225.6±5.0 cm3

Click to predict properties on the Chemicalize site


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