ChemSpider 2D Image | (1R,3S,5R,7S,8R)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-2,4,9-adamantanetrione | C33H40O4

(1R,3S,5R,7S,8R)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-2,4,9-adamantanetrione

  • Molecular FormulaC33H40O4
  • Average mass500.668 Da
  • Monoisotopic mass500.292664 Da
  • ChemSpider ID24718539

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3S,5R,7S,8R)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-2,4,9-adamantanetrione [ACD/IUPAC Name]
(1R,3S,5R,7S,8R)-1-Benzoyl-6,6-diméthyl-3,5-bis(3-méthyl-2-butén-1-yl)-8-(2-méthyl-1-propén-1-yl)-2,4,9-adamantanetrione [French] [ACD/IUPAC Name]
(1R,3S,5R,7S,8R)-1-Benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-2,4,9-adamantantrion [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-2,4,9-trione, 1-benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-, (1R,3S,5R,7S,8R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518985/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 611.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 273.1±17.1 °C
Index of Refraction: 1.583
Molar Refractivity: 147.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 9.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1891724.38
ACD/LogD (pH 7.4): 9.01
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1891724.38
Polar Surface Area: 68 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 441.9±3.0 cm3

Click to predict properties on the Chemicalize site


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