ChemSpider 2D Image | (1R,4R,8S,10R)-1-Benzoyl-4-(2-hydroxy-2-propanyl)-11,11-dimethyl-8,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.0~2,6~]dodec-2(6)-ene-7,12-dione | C33H42O5

(1R,4R,8S,10R)-1-Benzoyl-4-(2-hydroxy-2-propanyl)-11,11-dimethyl-8,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID9447361

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,8S,10R)-1-Benzoyl-4-(2-hydroxy-2-propanyl)-11,11-dimethyl-8,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7,12-dion [German] [ACD/IUPAC Name]
(1R,4R,8S,10R)-1-Benzoyl-4-(2-hydroxy-2-propanyl)-11,11-dimethyl-8,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione [ACD/IUPAC Name]
(1R,4R,8S,10R)-1-Benzoyl-4-(2-hydroxy-2-propanyl)-11,11-diméthyl-8,10-bis(3-méthyl-2-butén-1-yl)-3-oxatricyclo[6.3.1.02,6]dodéc-2(6)-ène-7,12-dione [French] [ACD/IUPAC Name]
5,9-Methanocycloocta[b]furan-4,10(2H)-dione, 9-benzoyl-3,5,6,7,8,9-hexahydro-2-(1-hydroxy-1-methylethyl)-8,8-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)-, (2R,5S,7R,9R)- [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: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 195.7±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 324414.88
ACD/KOC (pH 5.5): 306492.38
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 324414.88
ACD/KOC (pH 7.4): 306492.38
Polar Surface Area: 81 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 449.0±5.0 cm3

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