ChemSpider 2D Image | peyssonoic acid A | C23H31BrO4

peyssonoic acid A

  • Molecular FormulaC23H31BrO4
  • Average mass451.394 Da
  • Monoisotopic mass450.140564 Da
  • ChemSpider ID27024622

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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(4-{[(1R,4aR,6S,8aR)-6-Brom-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}-2,5-dihydroxyphenyl)essigsäure [German] [ACD/IUPAC Name]
(4-{[(1R,4aR,6S,8aR)-6-Bromo-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}-2,5-dihydroxyphenyl)acetic acid [ACD/IUPAC Name]
Acide (4-{[(1R,4aR,6S,8aR)-6-bromo-2,5,5,8a-tétraméthyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}-2,5-dihydroxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(1R,4aR,6S,8aR)-6-bromo-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenyl]methyl]-2,5-dihydroxy- [ACD/Index Name]
peyssonoic acid A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 494.77
ACD/KOC (pH 5.5): 1080.63
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 20.51
Polar Surface Area: 78 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 339.8±3.0 cm3

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