ChemSpider 2D Image | 2-Methyl-1-[(2S,3R)-3,5,7-trihydroxy-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-1-propanone | C21H30O5

2-Methyl-1-[(2S,3R)-3,5,7-trihydroxy-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-1-propanone

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID25055694
  • defined stereocentres - 2 of 2 defined stereocentres


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1-Propanone, 1-[(2S,3R)-3,4-dihydro-3,5,7-trihydroxy-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-2H-1-benzopyran-8-yl]-2-methyl- [ACD/Index Name]
2-Methyl-1-[(2S,3R)-3,5,7-trihydroxy-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-1-propanon [German] [ACD/IUPAC Name]
2-Methyl-1-[(2S,3R)-3,5,7-trihydroxy-2,6-dimethyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-1-propanone [ACD/IUPAC Name]
2-Méthyl-1-[(2S,3R)-3,5,7-trihydroxy-2,6-diméthyl-2-(4-méthyl-3-pentén-1-yl)-3,4-dihydro-2H-chromén-8-yl]-1-propanone [French] [ACD/IUPAC Name]
petiolin J

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 186.2±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8355.79
ACD/KOC (pH 5.5): 22317.58
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7010.20
ACD/KOC (pH 7.4): 18723.64
Polar Surface Area: 87 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 317.8±3.0 cm3

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