ChemSpider 2D Image | 3-({[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]carbonyl}oxy)propanoic acid | C19H28O8

3-({[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]carbonyl}oxy)propanoic acid

  • Molecular FormulaC19H28O8
  • Average mass384.421 Da
  • Monoisotopic mass384.178406 Da
  • ChemSpider ID25061384

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

3-({[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]carbonyl}oxy)propanoic acid [ACD/IUPAC Name]
3-({[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]carbonyl}oxy)propansäure [German] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-carboxylic acid, decahydro-3,6,9-trimethyl-, 2-carboxyethyl ester, (3S,5aS,6R,8aS,9R,10S,12R)- [ACD/Index Name]
Acide 3-({[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]carbonyl}oxy)propanoïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1204669/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.4±6.0 kJ/mol
Flash Point: 173.5±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 25.41
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 292.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement