ChemSpider 2D Image | (1R,5R,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(4S)-4-hydroxy-2-isopropenyl-5-methyl-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione | C38H50O7

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

  • Molecular FormulaC38H50O7
  • Average mass618.799 Da
  • Monoisotopic mass618.355652 Da
  • ChemSpider ID58133124

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,5R,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(4S)-4-hydroxy-2-isopropenyl-5-methyl-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5R,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(4S)-4-hydroxy-2-isopropenyl-5-methyl-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5R,7R)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-5-[(4S)-4-hydroxy-2-isopropényl-5-méthyl-5-hexén-1-yl]-8,8-diméthyl-1,7-bis(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-5-[(4S)-4-hydroxy-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-8,8-dimethyl-1,7-bis(3-methyl-2-buten-1-yl)-, (1R,5R,7R)- [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: 753.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 423.1±29.4 °C
Index of Refraction: 1.568
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 149625.11
ACD/KOC (pH 5.5): 88941.96
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 1514.60
ACD/KOC (pH 7.4): 900.33
Polar Surface Area: 132 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 540.4±3.0 cm3

Click to predict properties on the Chemicalize site


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