ChemSpider 2D Image | (6R,7S)-4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C35H52O4

(6R,7S)-4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

  • Molecular FormulaC35H52O4
  • Average mass536.785 Da
  • Monoisotopic mass536.386536 Da
  • ChemSpider ID29341884

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(6R,7S)-4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(6R,7S)-4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(6R,7S)-4-Hydroxy-5-isobutyryl-6-méthyl-1,3,7-tris(3-méthyl-2-butén-1-yl)-6-(4-méthyl-3-pentén-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, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (6R,7S)- [ACD/Index Name]
5-hydroxy-6R-methyl-1R,3,7S-tris(3-methyl-2-butenyl)-5S-(2-methyl-1-oxopropyl)-6R-(4-methyl-3-pentenyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
Hyperforin [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 616.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 340.9±28.0 °C
Index of Refraction: 1.518
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 12.30
ACD/LogD (pH 5.5): 9.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 788283.19
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 54201.25
ACD/KOC (pH 7.4): 13598.16
Polar Surface Area: 71 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 531.1±3.0 cm3

Click to predict properties on the Chemicalize site


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