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

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

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID24655741

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,5,6,7,9b-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,4,5,6,7,9b-octahydro-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-, (2R,3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyéthyl)-2-hydroxy-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,5,6,7,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
6,7-DEHYDROPORICOIC ACID H

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

Density: 1.1±0.1 g/cm3
Boiling Point: 653.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±6.0 kJ/mol
Flash Point: 363.2±28.0 °C
Index of Refraction: 1.554
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: 7.43
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 2191.21
ACD/KOC (pH 5.5): 2560.74
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 3.26
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 95 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 445.5±5.0 cm3

Click to predict properties on the Chemicalize site


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