ChemSpider 2D Image | (1R,2R)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(isopropoxycarbonyl)benzoyl]benzoate | C30H29NO10

(1R,2R)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(isopropoxycarbonyl)benzoyl]benzoate

  • Molecular FormulaC30H29NO10
  • Average mass563.552 Da
  • Monoisotopic mass563.179138 Da
  • ChemSpider ID4485180

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(isopropoxycarbonyl)benzoyl]benzoate [ACD/IUPAC Name]
(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl 3,5-dihydroxy-4-{2-hydroxy-6-[(propan-2-yloxy)carbonyl]benzoyl}benzoate
(1R,2R)-2-[(4-Hydroxybenzoyl)amino]cyclopentyl-3,5-dihydroxy-4-[2-hydroxy-6-(isopropoxycarbonyl)benzoyl]benzoat [German] [ACD/IUPAC Name]
3,5-Dihydroxy-4-[2-hydroxy-6-(isopropoxycarbonyl)benzoyl]benzoate de (1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dihydroxy-4-[2-hydroxy-6-[(1-methylethoxy)carbonyl]benzoyl]-, (1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl ester [ACD/Index Name]
3,5-Dihydroxy-4-(2-hydroxy-6-isopropoxycarbonyl-benzoyl)-benzoic acid (1R,2R)-2-(4-hydroxy-benzoylamino)-cyclopentyl ester
Balanol Benzophenone Ester Analog 9
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL431568/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 790.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 431.9±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 9062.13
ACD/KOC (pH 5.5): 21045.75
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 47.36
ACD/KOC (pH 7.4): 109.99
Polar Surface Area: 180 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 81.4±5.0 dyne/cm
Molar Volume: 380.6±5.0 cm3

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