ChemSpider 2D Image | Atlanticone B oleate | C33H54O5

Atlanticone B oleate

  • Molecular FormulaC33H54O5
  • Average mass530.779 Da
  • Monoisotopic mass530.397095 Da
  • ChemSpider ID9299423

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9Z)-9-Octadécénoate de [(2aS,3aS,4aS,7aR,7bR)-4a-hydroxy-6,6,7b-triméthyl-4-oxooctahydrocyclobuta[4,5]indéno[5,6-b]oxirén-3a(2H)-yl]méthyle [French] [ACD/IUPAC Name]
[(2aS,3aS,4aS,7aR,7bR)-4a-Hydroxy-6,6,7b-trimethyl-4-oxooctahydrocyclobuta[4,5]indeno[5,6-b]oxiren-3a(2H)-yl]methyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
[(2aS,3aS,4aS,7aR,7bR)-4a-Hydroxy-6,6,7b-trimethyl-4-oxooctahydrocyclobuta[4,5]indeno[5,6-b]oxiren-3a(2H)-yl]methyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
9-Octadecenoic acid, [(2aS,3aS,4aS,7aR,7bR)-octahydro-4a-hydroxy-6,6,7b-trimethyl-4-oxocyclobut[4,5]indeno[5,6-b]oxiren-3a(2H)-yl]methyl ester, (9Z)- [ACD/Index Name]
Atlanticone B oleate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 184.1±25.0 °C
Index of Refraction: 1.530
Molar Refractivity: 151.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 8.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1239860.50
ACD/LogD (pH 7.4): 8.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1239849.63
Polar Surface Area: 76 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 491.3±5.0 cm3

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