ChemSpider 2D Image | (2E)-5-{(4R,5S,6R,8aS)-4-Hydroxy-2,5,8a-trimethyl-6-(pentanoyloxy)-5-[(pentanoyloxy)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-2-pentenoic acid | C30H48O7

(2E)-5-{(4R,5S,6R,8aS)-4-Hydroxy-2,5,8a-trimethyl-6-(pentanoyloxy)-5-[(pentanoyloxy)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-2-pentenoic acid

  • Molecular FormulaC30H48O7
  • Average mass520.698 Da
  • Monoisotopic mass520.340027 Da
  • ChemSpider ID10002109

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2E)-5-{(4R,5S,6R,8aS)-4-Hydroxy-2,5,8a-trimethyl-6-(pentanoyloxy)-5-[(pentanoyloxy)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-{(4R,5S,6R,8aS)-4-Hydroxy-2,5,8a-trimethyl-6-(pentanoyloxy)-5-[(pentanoyloxy)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-5-[(4R,5S,6R,8aS)-3,4,4a,5,6,7,8,8a-octahydro-4-hydroxy-2,5,8a-trimethyl-6-[(1-oxopentyl)oxy]-5-[[(1-oxopentyl)oxy]methyl]-1-naphthalenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-5-{(4R,5S,6R,8aS)-4-hydroxy-2,5,8a-triméthyl-6-(pentanoyloxy)-5-[(pentanoyloxy)méthyl]-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl}-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 190.0±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 28689.70
ACD/KOC (pH 5.5): 38772.21
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 537.72
ACD/KOC (pH 7.4): 726.69
Polar Surface Area: 110 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 467.6±5.0 cm3

Click to predict properties on the Chemicalize site


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