ChemSpider 2D Image | 3-({2-Hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoyl}oxy)-2-methylpropanoic acid | C21H21NO12

3-({2-Hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoyl}oxy)-2-methylpropanoic acid

  • Molecular FormulaC21H21NO12
  • Average mass479.391 Da
  • Monoisotopic mass479.106384 Da
  • ChemSpider ID35516927

More details:

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

3-({2-Hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoyl}oxy)-2-methylpropanoic acid [ACD/IUPAC Name]
3-({2-Hydroxy-6-[4-hydroxy-6-methoxy-2-(methoxycarbonyl)-3-nitrophenoxy]-4-methylbenzoyl}oxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 3-({2-hydroxy-6-[4-hydroxy-6-méthoxy-2-(méthoxycarbonyl)-3-nitrophénoxy]-4-méthylbenzoyl}oxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[2-[(2-carboxypropoxy)carbonyl]-3-hydroxy-5-methylphenoxy]-5-hydroxy-3-methoxy-6-nitro-, 1-methyl ester [ACD/Index Name]
Pseudogymnoascin B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.3±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 46.11
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 329.3±3.0 cm3

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