ChemSpider 2D Image | peniciaculin B | C30H44O6

peniciaculin B

  • Molecular FormulaC30H44O6
  • Average mass500.667 Da
  • Monoisotopic mass500.313782 Da
  • ChemSpider ID35000217
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-Hydroxy-4-[(2S)-2-hydroxy-6-méthyl-2-heptanyl]benzoate de 3-hydroxy-4-[(2S)-2-hydroxy-6-méthyl-2-heptanyl]benzyle [French] [ACD/IUPAC Name]
3-Hydroxy-4-[(2S)-2-hydroxy-6-methyl-2-heptanyl]benzyl 3-hydroxy-4-[(2S)-2-hydroxy-6-methyl-2-heptanyl]benzoate [ACD/IUPAC Name]
3-Hydroxy-4-[(2S)-2-hydroxy-6-methyl-2-heptanyl]benzyl-3-hydroxy-4-[(2S)-2-hydroxy-6-methyl-2-heptanyl]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-[(1S)-1-hydroxy-1,5-dimethylhexyl]-, [3-hydroxy-4-[(1S)-1-hydroxy-1,5-dimethylhexyl]phenyl]methyl ester [ACD/Index Name]
peniciaculin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 632.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 197.4±19.4 °C
Index of Refraction: 1.555
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64375.50
ACD/KOC (pH 5.5): 96305.63
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 63901.56
ACD/KOC (pH 7.4): 95596.62
Polar Surface Area: 107 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 446.1±3.0 cm3

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