ChemSpider 2D Image | 2-{2,6-Dihydroxy-4-[({(1R,2R)-2-[(4-hydroxybenzoyl)amino]-4-isopropylcyclopentyl}oxy)carbonyl]benzoyl}-3-hydroxybenzoic acid | C30H29NO10

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

  • Molecular FormulaC30H29NO10
  • Average mass563.552 Da
  • Monoisotopic mass563.179138 Da
  • ChemSpider ID23167116

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 841.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 462.6±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 57.13
ACD/KOC (pH 5.5): 114.59
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 2.29
Polar Surface Area: 191 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 372.5±5.0 cm3

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