ChemSpider 2D Image | (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxy-1-propen-2-yl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid | C31H46O6

(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxy-1-propen-2-yl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID78442639

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxy-1-propen-2-yl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,3R,3aR,6S,7R,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxy-1-propen-2-yl)-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-methyl-4-methylenehexyl]-2,3,3a,4,6,7,8,9b-octahydro-2-hydroxy-7-[1-(hydroxymethyl)ethenyl]-3a,6,9b-trimethyl-, (2R,3R,3aR,6S,7R,9bR)- [ACD/Index Name]
Acide (2R)-2-[(2R,3R,3aR,6S,7R,9bR)-6-(2-carboxyéthyl)-2-hydroxy-7-(3-hydroxy-1-propén-2-yl)-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylèneheptanoïq ue [French] [ACD/IUPAC Name]
Dimethyl poricoate F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 393.7±29.4 °C
Index of Refraction: 1.565
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 77.60
ACD/KOC (pH 5.5): 235.24
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 442.7±5.0 cm3

Click to predict properties on the Chemicalize site


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