ChemSpider 2D Image | Thielavin B | C31H34O10

Thielavin B

  • Molecular FormulaC31H34O10
  • Average mass566.596 Da
  • Monoisotopic mass566.215210 Da
  • ChemSpider ID137142

More details:






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

4-({4-[(2,4-Dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethylbenzoyl}oxy)-2-methoxy-3,5,6-trimethylbenzoesäure [German] [ACD/IUPAC Name]
4-({4-[(2,4-Dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethylbenzoyl}oxy)-2-methoxy-3,5,6-trimethylbenzoic acid [ACD/IUPAC Name]
71950-67-9 [RN]
Acide 4-({4-[(2,4-dihydroxy-3,6-diméthylbenzoyl)oxy]-2-méthoxy-3,5,6-triméthylbenzoyl}oxy)-2-méthoxy-3,5,6-triméthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester [ACD/Index Name]
MFCD11111623
Thielavin B
4-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethyl-4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester, benzoic acid
4-[(2,4-Dihydroxy-3,6-dimethylbenzoyl)oxy]-2-methoxy-3,5,6-trimethylbenzoic acid 4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester
Benzoic acid, 4-((2,4-dihydroxy-3,6-dimethylbenzoyl)oxy)-2-methoxy-3,5,6-trimethyl-, 4-carboxy-3-methoxy-2,5,6-trimethylphenyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 807.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 261.1±27.8 °C
Index of Refraction: 1.602
Molar Refractivity: 152.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 6820.67
ACD/KOC (pH 5.5): 5640.58
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 282.50
ACD/KOC (pH 7.4): 233.62
Polar Surface Area: 149 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 443.9±3.0 cm3

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