ChemSpider 2D Image | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methyleneheptanoic acid | C31H46O5

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

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID24655711

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-hydroxy-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-hydroxy-5-methyl-4-methylenehexyl]-2,3,3a,4,6,7,8,9b-octahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyéthyl)-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-hydroxy-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
25-HYDROXYPORICOIC ACID C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±6.0 kJ/mol
Flash Point: 370.1±26.6 °C
Index of Refraction: 1.555
Molar Refractivity: 142.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 954.31
ACD/KOC (pH 5.5): 1470.71
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 95 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 444.6±5.0 cm3

Click to predict properties on the Chemicalize site


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