ChemSpider 2D Image | 6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-Dihydroxy-4,6,8,10-tetramethyl-4-dodecen-2-yl]-4-hydroxy-3-methyl-2H-pyran-2-one | C22H36O5

6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-Dihydroxy-4,6,8,10-tetramethyl-4-dodecen-2-yl]-4-hydroxy-3-methyl-2H-pyran-2-one

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID78439401

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2H-Pyran-2-one, 6-[(1R,2S,3E,5S,6R,7S,9S)-2,6-dihydroxy-1,3,5,7,9-pentamethyl-3-undecen-1-yl]-4-hydroxy-3-methyl- [ACD/Index Name]
6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-Dihydroxy-4,6,8,10-tetramethyl-4-dodecen-2-yl]-4-hydroxy-3-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-Dihydroxy-4,6,8,10-tetramethyl-4-dodecen-2-yl]-4-hydroxy-3-methyl-2H-pyran-2-one [ACD/IUPAC Name]
6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-Dihydroxy-4,6,8,10-tétraméthyl-4-dodécén-2-yl]-4-hydroxy-3-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
Pestalotiotone A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 183.5±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 368.52
ACD/KOC (pH 5.5): 1868.23
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 8.19
ACD/KOC (pH 7.4): 41.51
Polar Surface Area: 87 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 348.5±3.0 cm3

Click to predict properties on the Chemicalize site


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