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,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methoxy-6-methyl-5-methyleneheptanoic acid | C32H48O6

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

  • Molecular FormulaC32H48O6
  • Average mass528.720 Da
  • Monoisotopic mass528.345093 Da
  • ChemSpider ID24679724
  • 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,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methoxy-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,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalin-3-yl]-6-methoxy-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R)-1-carboxy-5-methoxy-5-methyl-4-methylenehexyl]-2,3,3a,4,6,7,8,9b-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,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthoxy-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
25-METHOXYPORICOIC ACID A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 682.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.5±6.0 kJ/mol
Flash Point: 212.6±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 212.30
ACD/KOC (pH 5.5): 480.88
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 467.3±5.0 cm3

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