ChemSpider 2D Image | Aquatolide | C15H18O3

Aquatolide

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID28419929
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,4S,7S,9Z,13R)-5,5,9-Trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-en-2,8-dion [German] [ACD/IUPAC Name]
(1S,4S,7S,9Z,13R)-5,5,9-Trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione [ACD/IUPAC Name]
(1S,4S,7S,9Z,13R)-5,5,9-Triméthyl-3-oxatétracyclo[5.5.1.01,6.04,13]tridéc-9-ène-2,8-dione [French] [ACD/IUPAC Name]
6H-3,5,10a-Metheno-1H-cycloocta[c]pyran-1,6-dione, 3,4,4a,5,9,10-hexahydro-4,4,7-trimethyl-, (3S,5S,7Z,10aS,11R)- [ACD/Index Name]
Aquatolide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 424.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 190.9±28.8 °C
Index of Refraction: 1.571
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 88.06
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 88.06
Polar Surface Area: 43 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 197.6±5.0 cm3

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