ChemSpider 2D Image | 1-(3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]phenyl)ethanone | C32H42O9

1-(3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]phenyl)ethanone

  • Molecular FormulaC32H42O9
  • Average mass570.670 Da
  • Monoisotopic mass570.282898 Da
  • ChemSpider ID76793188

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1-(3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]phenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]phenyl)ethanone [ACD/IUPAC Name]
1-(3-{1-[3-Acétyl-2,6-dihydroxy-4-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-3-méthylbutyl}-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-méthyl-3-butén-1-yl]phényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]phenyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 776.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 158.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 212803.66
ACD/KOC (pH 5.5): 226019.05
ACD/LogD (pH 7.4): 7.04
ACD/BCF (pH 7.4): 113874.38
ACD/KOC (pH 7.4): 120946.14
Polar Surface Area: 165 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 466.1±3.0 cm3

Click to predict properties on the Chemicalize site


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