ChemSpider 2D Image | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid | C33H50O4

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-7-isopropenyl-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 FormulaC33H50O4
  • Average mass510.748 Da
  • Monoisotopic mass510.370911 Da
  • ChemSpider ID78441543

  • 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-(3-Ethoxy-3-oxopropyl)-7-isopropenyl-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-[(3R,3aR,6S,7S,9bR)-6-(3-Ethoxy-3-oxopropyl)-7-isopropenyl-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-3a,6,9b-trimethyl-7-(1-methylethenyl)-, α-ethyl ester, (3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-éthoxy-3-oxopropyl)-7-isopropényl-3a,6,9b-triméthyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphtalén-3-yl]-6-méthyl-5-méthylèneheptanoïque [French] [ACD/IUPAC Name]
Poricoic acid CE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 608.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 183.7±19.4 °C
Index of Refraction: 1.529
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.95
ACD/LogD (pH 5.5): 8.07
ACD/BCF (pH 5.5): 481690.25
ACD/KOC (pH 5.5): 222660.36
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 7581.74
ACD/KOC (pH 7.4): 3504.65
Polar Surface Area: 64 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 488.5±5.0 cm3

Click to predict properties on the Chemicalize site


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