ChemSpider 2D Image | (1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C33H42O4

(1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

  • Molecular FormulaC33H42O4
  • Average mass502.684 Da
  • Monoisotopic mass502.308319 Da
  • ChemSpider ID552757
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-diméthyl-3,5,7-tris(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
(1R,5R,7S)-1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Bicyclo[3.3.1]non-3-ene-2,9-dione, 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-buten-1-yl)-, (1R,5R,7S)- [ACD/Index Name]
bicyclo[3.3.1]non-3-ene-2,9-dione, 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-butenyl)-, (1R,5R,7S)-
rel-(1R,5R,7S)-1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
1-Benzoyl-3,5,7-tri-(3-methyl-2-butenyl)-4-hydroxy-8-dimethyl-bicyclo[3.3.1]-3-nonene-2,9-dione
1-Benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris-(3-methyl-but-2-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
Nemorosone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 336.1±28.0 °C
Index of Refraction: 1.553
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.61
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 483410.59
ACD/KOC (pH 5.5): 206452.56
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 8339.00
ACD/KOC (pH 7.4): 3561.38
Polar Surface Area: 71 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 466.4±3.0 cm3

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