ChemSpider 2D Image | peniciaculin A | C29H36O5

peniciaculin A

  • Molecular FormulaC29H36O5
  • Average mass464.593 Da
  • Monoisotopic mass464.256287 Da
  • ChemSpider ID35000216

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(2S)-2-Hydroxy-6-methyl-2-heptanyl]-5-{[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]methyl}phenol [German] [ACD/IUPAC Name]
2-[(2S)-2-Hydroxy-6-methyl-2-heptanyl]-5-{[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]methyl}phenol [ACD/IUPAC Name]
2-[(2S)-2-Hydroxy-6-méthyl-2-heptanyl]-5-{[3-(3-hydroxy-5-méthylphénoxy)-5-méthylphénoxy]méthyl}phénol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-hydroxy-4-[[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]methyl]-α-methyl-α-(4-methylpentyl)-, (αS)- [ACD/Index Name]
peniciaculin 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: 616.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 326.5±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47617.42
ACD/KOC (pH 5.5): 77609.27
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47206.70
ACD/KOC (pH 7.4): 76939.84
Polar Surface Area: 79 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 404.7±3.0 cm3

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