ChemSpider 2D Image | (1aR,2R,3R,4aS,7S,8aS)-6,6-Dimethyl-3-(3-methyl-3-buten-1-yn-1-yl)hexahydro-1aH,6H-oxireno[e]chromene-2,7-diol | C16H22O4

(1aR,2R,3R,4aS,7S,8aS)-6,6-Dimethyl-3-(3-methyl-3-buten-1-yn-1-yl)hexahydro-1aH,6H-oxireno[e]chromene-2,7-diol

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID35516899

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,2R,3R,4aS,7S,8aS)-6,6-Dimethyl-3-(3-methyl-3-buten-1-in-1-yl)hexahydro-1aH,6H-oxireno[e]chromen-2,7-diol [German] [ACD/IUPAC Name]
(1aR,2R,3R,4aS,7S,8aS)-6,6-Dimethyl-3-(3-methyl-3-buten-1-yn-1-yl)hexahydro-1aH,6H-oxireno[e]chromene-2,7-diol [ACD/IUPAC Name]
(1aR,2R,3R,4aS,7S,8aS)-6,6-Diméthyl-3-(3-méthyl-3-butén-1-yn-1-yl)hexahydro-1aH,6H-oxiréno[e]chromène-2,7-diol [French] [ACD/IUPAC Name]
3H,6H-Oxireno[e][1]benzopyran-2,7-diol, hexahydro-6,6-dimethyl-3-(3-methyl-3-buten-1-yn-1-yl)-, (1aR,2R,3R,4aS,7S,8aS)- [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: 459.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 231.7±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: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.49
ACD/KOC (pH 5.5): 401.80
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.49
ACD/KOC (pH 7.4): 401.80
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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