ChemSpider 2D Image | (1R,5S,6R,7S)-5-Isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate | C37H54O5

(1R,5S,6R,7S)-5-Isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate

  • Molecular FormulaC37H54O5
  • Average mass578.822 Da
  • Monoisotopic mass578.397095 Da
  • ChemSpider ID23327262

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5S,6R,7S)-5-Isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate [ACD/IUPAC Name]
(1R,5S,6R,7S)-5-Isobutyryl-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,5S,6R,7S)-5-isobutyryl-6-méthyl-1,3,7-tris(3-méthyl-2-butén-1-yl)-6-(4-méthyl-3-pentén-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-én-2-yle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-(acetyloxy)-8-methyl-3,5,7-tris(3-methyl-2-buten-1-yl)-1-(2-methyl-1-oxopropyl)-8-(4-methyl-3-penten-1-yl)-, (1S,5R,7S,8R)- [ACD/Index Name]
(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499831/
Hyperforin acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 640.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 259.9±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 12.85
ACD/LogD (pH 5.5): 10.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 78 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 555.7±5.0 cm3

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