ChemSpider 2D Image | (1R,4S,5S,8R,13S)-4,9,13-Trimethyl-11-oxatetracyclo[8.3.0.0~1,5~.0~4,8~]tridec-9-ene-7,12-dione | C15H18O3

(1R,4S,5S,8R,13S)-4,9,13-Trimethyl-11-oxatetracyclo[8.3.0.01,5.04,8]tridec-9-ene-7,12-dione

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID21185435

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4S,5S,8R,13S)-4,9,13-Trimethyl-11-oxatetracyclo[8.3.0.01,5.04,8]tridec-9-en-7,12-dion [German] [ACD/IUPAC Name]
(1R,4S,5S,8R,13S)-4,9,13-Trimethyl-11-oxatetracyclo[8.3.0.01,5.04,8]tridec-9-ene-7,12-dione [ACD/IUPAC Name]
(1R,4S,5S,8R,13S)-4,9,13-Triméthyl-11-oxatétracyclo[8.3.0.01,5.04,8]tridéc-9-ène-7,12-dione [French] [ACD/IUPAC Name]
4,7,3a-[1,1,3]Propanetriyl-3aH-cyclohepta[b]furan-2,6(3H,7H)-dione, 4,5-dihydro-3,8,9-trimethyl-, (3S,3aR,4S,7R,9S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 182.2±26.8 °C
Index of Refraction: 1.571
Molar Refractivity: 64.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.71
ACD/KOC (pH 5.5): 355.56
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.71
ACD/KOC (pH 7.4): 355.56
Polar Surface Area: 43 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 196.8±5.0 cm3

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