ChemSpider 2D Image | (3aR,5R,8S,9aS)-5,8-Dimethyl-3-methylene-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione | C15H18O3

(3aR,5R,8S,9aS)-5,8-Dimethyl-3-methylene-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID23256913

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,5R,8S,9aS)-5,8-Dimethyl-3-methylen-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3aR,5R,8S,9aS)-5,8-Dimethyl-3-methylene-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3aR,5R,8S,9aS)-5,8-Diméthyl-3-méthylène-3a,4a,5,8,9,9a-hexahydroazuléno[6,5-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
(3aR,5R,8S,9aS)-5,8-dimethyl-3-methylidene-3a,4a,5,8,9,9a-hexahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione
Azuleno[6,5-b]furan-2,6(3H,4H)-dione, 3a,4a,5,8,9,9a-hexahydro-5,8-dimethyl-3-methylene-, (3aR,5R,8S,9aS)- [ACD/Index Name]
(3aR,5R,8S,9aS)-5,8-Dimethyl-3-methylene-3a,4a,5,8,9,9a-hexahydro-3H,4H-azuleno[6,5-b]furan-2,6-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL360387/
thieleanin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 199.0±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.93
ACD/KOC (pH 5.5): 205.20
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.93
ACD/KOC (pH 7.4): 205.20
Polar Surface Area: 43 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 211.3±5.0 cm3

Click to predict properties on the Chemicalize site


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