ChemSpider 2D Image | 4-({[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}methyl)benzoic acid | C23H30O7

4-({[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)benzoic acid

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID25065275

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-({[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3R,5aR,6S,8aS,9S,10R,12R,12aS)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]methyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1208264/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 181.3±23.6 °C
Index of Refraction: 1.584
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 85.94
ACD/KOC (pH 5.5): 351.00
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 9.99
Polar Surface Area: 83 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 321.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement