ChemSpider 2D Image | (3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid | C35H46O6

(3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid

  • Molecular FormulaC35H46O6
  • Average mass562.736 Da
  • Monoisotopic mass562.329468 Da
  • ChemSpider ID23339034

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid [ACD/IUPAC Name]
(3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methyl-2-buten-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-diméthyl-3-(3-méthylbutanoyl)-5,7-bis(3-méthyl-2-butén-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-én-1-yl]-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-2-ene-1-propanoic acid, 2-hydroxy-8,8-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)-3-(3-methyl-1-oxobutyl)-4,9-dioxo-β-phenyl-, (βR,1R,5R,7R)- [ACD/Index Name]
(3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-en-1-yl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid
Laxifloranone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 680.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 379.3±28.0 °C
Index of Refraction: 1.555
Molar Refractivity: 159.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 4841.70
ACD/KOC (pH 5.5): 3362.53
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 18.32
ACD/KOC (pH 7.4): 12.72
Polar Surface Area: 109 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 496.7±3.0 cm3

Click to predict properties on the Chemicalize site


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