ChemSpider 2D Image | penicilone A | C29H36O7

penicilone A

  • Molecular FormulaC29H36O7
  • Average mass496.592 Da
  • Monoisotopic mass496.246094 Da
  • ChemSpider ID61708591

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2E)-2,4-Diméthyl-2-décénoate de (7S)-3-[(4R)-4-hydroxy-2-méthyl-6-oxo-1-cyclohexén-1-yl]-7-méthyl-6,8-dioxo-7,8-dihydro-6H-isochromén-7-yle [French] [ACD/IUPAC Name]
(7S)-3-[(4R)-4-Hydroxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2E)-2,4-dimethyl-2-decenoate [ACD/IUPAC Name]
(7S)-3-[(4R)-4-Hydroxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl-(2E)-2,4-dimethyl-2-decenoat [German] [ACD/IUPAC Name]
2-Decenoic acid, 2,4-dimethyl-, (7S)-7,8-dihydro-3-[(4R)-4-hydroxy-2-methyl-6-oxo-1-cyclohexen-1-yl]-7-methyl-6,8-dioxo-6H-2-benzopyran-7-yl ester, (2E)- [ACD/Index Name]
penicilone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 624.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 199.4±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1037.48
ACD/KOC (pH 5.5): 5016.93
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1037.48
ACD/KOC (pH 7.4): 5016.92
Polar Surface Area: 107 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 410.8±5.0 cm3

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