ChemSpider 2D Image | (3E,3aR,4aR,6R,7aR,9aR,9bR)-3-Ethylidene-6-hydroxy-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-2-one | C13H14O5

(3E,3aR,4aR,6R,7aR,9aR,9bR)-3-Ethylidene-6-hydroxy-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-2-one

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID23327431

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3E,3aR,4aR,6R,7aR,9aR,9bR)-3-Ethyliden-6-hydroxy-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-2-on [German] [ACD/IUPAC Name]
(3E,3aR,4aR,6R,7aR,9aR,9bR)-3-Ethylidene-6-hydroxy-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-2-one [ACD/IUPAC Name]
(3E,3aR,4aR,6R,7aR,9aR,9bR)-3-Éthylidène-6-hydroxy-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indén-2-one [French] [ACD/IUPAC Name]
2H,6H-1,4,5-Trioxadicyclopent[a,hi]inden-2-one, 3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-, (3E,3aR,4aR,6R,7aR,9aR,9bR)- [ACD/Index Name]
(1R,4R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
Allamcin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487610/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 499.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.4±6.0 kJ/mol
Flash Point: 198.8±22.2 °C
Index of Refraction: 1.623
Molar Refractivity: 60.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.25
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.25
Polar Surface Area: 65 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 171.3±5.0 cm3

Click to predict properties on the Chemicalize site


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