ChemSpider 2D Image | (1R,9S,11R)-1-Benzoyl-4,4,12,12-tetramethyl-9,11-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[7.3.1.0~2,7~]trideca-2(7),5-diene-8,13-dione | C33H40O4

(1R,9S,11R)-1-Benzoyl-4,4,12,12-tetramethyl-9,11-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

  • Molecular FormulaC33H40O4
  • Average mass500.668 Da
  • Monoisotopic mass500.292664 Da
  • ChemSpider ID9366337

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,9S,11R)-1-Benzoyl-4,4,12,12-tetramethyl-9,11-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-dien-8,13-dion [German] [ACD/IUPAC Name]
(1R,9S,11R)-1-Benzoyl-4,4,12,12-tetramethyl-9,11-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione [ACD/IUPAC Name]
(1R,9S,11R)-1-Benzoyl-4,4,12,12-tétraméthyl-9,11-bis(3-méthyl-2-butén-1-yl)-3-oxatricyclo[7.3.1.02,7]tridéca-2(7),5-diène-8,13-dione [French] [ACD/IUPAC Name]
6,10-Methano-5H-cycloocta[b]pyran-5,11-dione, 10-benzoyl-2,6,7,8,9,10-hexahydro-2,2,9,9-tetramethyl-6,8-bis(3-methyl-2-buten-1-yl)-, (6S,8R,10R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 256.3±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.55
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 866648.19
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 866648.19
Polar Surface Area: 60 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 444.5±5.0 cm3

Click to predict properties on the Chemicalize site


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