ChemSpider 2D Image | (1R,5R,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-5-(2-isopropenyl-5-methyl-4-hexen-1-yl)-8,8-dimethyl-1-(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C39H54O8

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

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID58133122

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,5R,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-5-(2-isopropenyl-5-methyl-4-hexen-1-yl)-8,8-dimethyl-1-(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5R,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-5-(2-isopropenyl-5-methyl-4-hexen-1-yl)-8,8-dimethyl-1-(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5R,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-7-[(2S)-2-hydroxy-3-méthoxy-3-méthylbutyl]-5-(2-isopropényl-5-méthyl-4-hexén-1-yl)-8,8-diméthyl-1-(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-7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-8,8-dimethyl-1-(3-methyl-2-buten-1-yl)-5-[5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (1R,5R,7S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 757.2±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: 224.7±26.4 °C
Index of Refraction: 1.559
Molar Refractivity: 183.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 39360.30
ACD/KOC (pH 5.5): 34196.96
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 398.43
ACD/KOC (pH 7.4): 346.16
Polar Surface Area: 141 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 568.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement