ChemSpider 2D Image | (1S,3S,5S,6R,7S)-3-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]nonane-2,4,9-trione | C35H52O5

(1S,3S,5S,6R,7S)-3-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]nonane-2,4,9-trione

  • Molecular FormulaC35H52O5
  • Average mass552.784 Da
  • Monoisotopic mass552.381470 Da
  • ChemSpider ID552444

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3S,5S,6R,7S)-3-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]nonan-2,4,9-trion [German] [ACD/IUPAC Name]
(1S,3S,5S,6R,7S)-3-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]nonane-2,4,9-trione [ACD/IUPAC Name]
(1S,3S,5S,6R,7S)-3-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]nonane-2,4,9-trione [French] [ACD/IUPAC Name]
(1S,3S,5S,6R,7S)-3-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione
(1S,3S,5S,6R,7S)-3-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
Bicyclo[3.3.1]nonane-2,4,9-trione, 3-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)-, (1S,3S,5S,6R,7S)- [ACD/Index Name]
bicyclo[3.3.1]nonane-2,4,9-trione, 3-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)-, (1S,3S,5S,7S)-
bicyclo[3.3.1]nonane-2,4,9-trione, 3-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-pentenyl)-, (1S,3S,5S,6R,7S)-
3-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]nonane-2,4,9-trione
8-αhydroxyhyperforin
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 352.5±28.0 °C
Index of Refraction: 1.513
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 12.45
ACD/LogD (pH 5.5): 10.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 89 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 536.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement