ChemSpider 2D Image | (1R,5R,7R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-8,8-dimethyl-5-(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-3-yl benzoate | C33H42O5

(1R,5R,7R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-8,8-dimethyl-5-(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-3-yl benzoate

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID34236749

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,5R,7R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-8,8-dimethyl-5-(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-3-yl benzoate [ACD/IUPAC Name]
(1R,5R,7R)-7-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2-hydroxy-8,8-dimethyl-5-(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1R,5R,7R)-7-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-2-hydroxy-8,8-diméthyl-5-(3-méthyl-2-butén-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-én-3-yle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(benzoyloxy)-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-hydroxy-6,6-dimethyl-1-(3-methyl-2-buten-1-yl)-, (1R,5R,7R)- [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: 611.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 187.1±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 175187.69
ACD/KOC (pH 5.5): 99836.98
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 3022.05
ACD/KOC (pH 7.4): 1722.22
Polar Surface Area: 81 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 460.2±5.0 cm3

Click to predict properties on the Chemicalize site


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