ChemSpider 2D Image | (1R,3E,5S,6S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methyl-1,5-bis(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione | C43H58O6

(1R,3E,5S,6S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methyl-1,5-bis(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

  • Molecular FormulaC43H58O6
  • Average mass670.917 Da
  • Monoisotopic mass670.423340 Da
  • ChemSpider ID8276518
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,3E,5S,6S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylen]-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methyl-1,5-bis(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]
(1R,3E,5S,6S,7R)-3-[(3,4-Dihydroxyphenyl)(hydroxy)methylene]-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methyl-1,5-bis(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]
(1R,3E,5S,6S,7R)-3-[(3,4-Dihydroxyphényl)(hydroxy)méthylène]-7-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-6-méthyl-1,5-bis(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]
Bicyclo[3.3.1]nonane-2,4,9-trione, 3-[(3,4-dihydroxyphenyl)hydroxymethylene]-7-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6-methyl-1,5-bis(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)-, (1R,3E,5S,6S,7 R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 756.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 425.5±29.4 °C
Index of Refraction: 1.558
Molar Refractivity: 199.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 13.16
ACD/LogD (pH 5.5): 10.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2537433.25
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 256341.38
ACD/KOC (pH 7.4): 40412.07
Polar Surface Area: 112 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 618.1±3.0 cm3

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