ChemSpider 2D Image | (1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C33H42O6

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

  • Molecular FormulaC33H42O6
  • Average mass534.683 Da
  • Monoisotopic mass534.298157 Da
  • ChemSpider ID24716970

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1S,5S,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-8,8-diméthyl-1,5,7-tris(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methyl-2-buten-1-yl)-, (1S,5S,7R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516196/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 666.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 371.0±28.0 °C
Index of Refraction: 1.574
Molar Refractivity: 152.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.55
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 50674.13
ACD/KOC (pH 5.5): 40975.97
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 512.96
ACD/KOC (pH 7.4): 414.79
Polar Surface Area: 112 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 463.3±3.0 cm3

Click to predict properties on the Chemicalize site


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