ChemSpider 2D Image | 2-{2,6-Dihydroxy-4-[({(1R)-1-[(4-hydroxybenzoyl)amino]-2,3-dihydro-1H-inden-2-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid | C31H23NO10

2-{2,6-Dihydroxy-4-[({(1R)-1-[(4-hydroxybenzoyl)amino]-2,3-dihydro-1H-inden-2-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid

  • Molecular FormulaC31H23NO10
  • Average mass569.515 Da
  • Monoisotopic mass569.132202 Da
  • ChemSpider ID23242597

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

2-{2,6-Dihydroxy-4-[({(1R)-1-[(4-hydroxybenzoyl)amino]-2,3-dihydro-1H-inden-2-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-{2,6-Dihydroxy-4-[({(1R)-1-[(4-hydroxybenzoyl)amino]-2,3-dihydro-1H-inden-2-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-{2,6-dihydroxy-4-[({(1R)-1-[(4-hydroxybenzoyl)amino]-2,3-dihydro-1H-indén-2-yl}oxy)carbonyl]benzoyl}-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-, 1-[(1R)-2,3-dihydro-1-[(4-hydroxybenzoyl)amino]-1H-inden-2-yl] ester [ACD/Index Name]
4-(2-Carboxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid (R)-1-(4-hydroxy-benzoylamino)-indan-2-yl ester

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

Density: 1.6±0.1 g/cm3
Boiling Point: 897.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.7±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 29.86
ACD/KOC (pH 5.5): 71.98
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 191 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 104.1±5.0 dyne/cm
Molar Volume: 348.7±5.0 cm3

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