ChemSpider 2D Image | ascotrichester B | C28H34O13

ascotrichester B

  • Molecular FormulaC28H34O13
  • Average mass578.562 Da
  • Monoisotopic mass578.199951 Da
  • ChemSpider ID58197018

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(2R)-2-{[(3R)-3-({2,4-Dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyl}oxy)butanoyl]oxy}propyl]-4,6-dihydroxybenzoesäure [German] [ACD/IUPAC Name]
2-[(2R)-2-{[(3R)-3-({2,4-Dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyl}oxy)butanoyl]oxy}propyl]-4,6-dihydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(2R)-2-{[(3R)-3-({2,4-dihydroxy-6-[(2R)-2-{[(3R)-3-hydroxybutanoyl]oxy}propyl]benzoyl}oxy)butanoyl]oxy}propyl]-4,6-dihydroxybenzoïque [French] [ACD/IUPAC Name]
ascotrichester B
Benzoic acid, 2-[(2R)-2-[(3R)-3-[[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxy-1-oxobutoxy]propyl]benzoyl]oxy]-1-oxobutoxy]propyl]-4,6-dihydroxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 809.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.603
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 217 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 414.6±3.0 cm3

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