ChemSpider 2D Image | 3-Butyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethyl-4,7,10,12,18-icosapentaen-2-yl]-2H-pyran-2-one | C35H54O5

3-Butyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethyl-4,7,10,12,18-icosapentaen-2-yl]-2H-pyran-2-one

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID78438180

  • 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

2H-Pyran-2-one, 3-butyl-6-[(1R,2S,3E,6E,9E,11E,14R,15R,16S,17E)-2,14,16-trihydroxy-1,3,7,9,11,15,17-heptamethyl-3,6,9,11,17-nonadecapentaen-1-yl]- [ACD/Index Name]
3-Butyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethyl-4,7,10,12,18-icosapentaen-2-yl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-Butyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethyl-4,7,10,12,18-icosapentaen-2-yl]-2H-pyran-2-one [ACD/IUPAC Name]
3-Butyl-6-[(2R,3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexaméthyl-4,7,10,12,18-icosapentaén-2-yl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
Lagunapyrone C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 211.3±26.4 °C
Index of Refraction: 1.531
Molar Refractivity: 166.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96960.57
ACD/KOC (pH 5.5): 129117.13
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96960.57
ACD/KOC (pH 7.4): 129117.13
Polar Surface Area: 87 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 540.0±3.0 cm3

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