ChemSpider 2D Image | (1R,3S,8S,10S)-6-Benzoyl-10-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-4-oxatricyclo[6.3.1.0~1,5~]dodec-5-ene-7,12-dione | C33H42O5

(1R,3S,8S,10S)-6-Benzoyl-10-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID34236754

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S,8S,10S)-6-Benzoyl-10-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-4-oxatricyclo[6.3.1.01,5]dodec-5-en-7,12-dion [German] [ACD/IUPAC Name]
(1R,3S,8S,10S)-6-Benzoyl-10-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3-(2-hydroxy-2-propanyl)-9,9-dimethyl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione [ACD/IUPAC Name]
(1R,3S,8S,10S)-6-Benzoyl-10-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-3-(2-hydroxy-2-propanyl)-9,9-diméthyl-4-oxatricyclo[6.3.1.01,5]dodéc-5-ène-7,12-dione [French] [ACD/IUPAC Name]
8H-3a,7-Methanocycloocta[b]furan-8,10-dione, 9-benzoyl-5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-, (2S,3aR,5S,7S)- [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: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 199.7±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 90821.07
ACD/KOC (pH 5.5): 123113.40
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 74572.41
ACD/KOC (pH 7.4): 101087.36
Polar Surface Area: 81 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 449.2±5.0 cm3

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