ChemSpider 2D Image | (1S,4aR,5S,8aR)-5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C20H32O4

(1S,4aR,5S,8aR)-5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID88297441

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,4aR,5S,8aR)-5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,5S,8aR)-5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, 5-carboxydecahydro-β,5,8a-trimethyl-2-methylene-, (1S,4aR,5S,8aR)- [ACD/Index Name]
Acide (1S,4aR,5S,8aR)-5-(4-carboxy-3-méthylbutyl)-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(13ξ)-Labd-8(20)-ene-15,19-dioic acid
(1S,4aR,5S,8aR)-5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
5956-15-0 [RN]
Dihydroagathic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.4±6.0 kJ/mol
Flash Point: 262.2±23.3 °C
Index of Refraction: 1.521
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 58.19
ACD/KOC (pH 5.5): 213.54
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 306.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement