ChemSpider 2D Image | (3R,9R,10S)-3-(2-Hydroxy-2-propanyl)-8-isobutyryl-9-methyl-6,10-bis(3-methylbutyl)-9-(4-methylpentyl)-4-oxatricyclo[6.3.1.0~1,5~]dodec-5-ene-7,12-dione | C35H58O5

(3R,9R,10S)-3-(2-Hydroxy-2-propanyl)-8-isobutyryl-9-methyl-6,10-bis(3-methylbutyl)-9-(4-methylpentyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

  • Molecular FormulaC35H58O5
  • Average mass558.832 Da
  • Monoisotopic mass558.428406 Da
  • ChemSpider ID8004964

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(3R,9R,10S)-3-(2-Hydroxy-2-propanyl)-8-isobutyryl-9-methyl-6,10-bis(3-methylbutyl)-9-(4-methylpentyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-en-7,12-dion [German] [ACD/IUPAC Name]
(3R,9R,10S)-3-(2-Hydroxy-2-propanyl)-8-isobutyryl-9-methyl-6,10-bis(3-methylbutyl)-9-(4-methylpentyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione [ACD/IUPAC Name]
(3R,9R,10S)-3-(2-Hydroxy-2-propanyl)-8-isobutyryl-9-méthyl-6,10-bis(3-méthylbutyl)-9-(4-méthylpentyl)-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, 2,3,4,5,6,7-hexahydro-2-(1-hydroxy-1-methylethyl)-6-methyl-5,9-bis(3-methylbutyl)-7-(2-methyl-1-oxopropyl)-6-(4-methylpentyl)-, (2R,5S,6R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 189.2±25.0 °C
Index of Refraction: 1.513
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 8.70
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1292459.13
ACD/LogD (pH 7.4): 8.70
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1292459.13
Polar Surface Area: 81 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 535.4±5.0 cm3

Click to predict properties on the Chemicalize site


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