ChemSpider 2D Image | (3aR,4S,8S,9S,9bS)-9-(Chloromethyl)-8,9-dihydroxy-2,3,6-tris(methylene)dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate | C20H25ClO6

(3aR,4S,8S,9S,9bS)-9-(Chloromethyl)-8,9-dihydroxy-2,3,6-tris(methylene)dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate

  • Molecular FormulaC20H25ClO6
  • Average mass396.862 Da
  • Monoisotopic mass396.133972 Da
  • ChemSpider ID23326754

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3aR,4S,8S,9S,9bS)-9-(Chlormethyl)-8,9-dihydroxy-2,3,6-trimethylendodecahydroazuleno[4,5-b]furan-4-yl-2-(hydroxymethyl)acrylat [German] [ACD/IUPAC Name]
(3aR,4S,8S,9S,9bS)-9-(Chloromethyl)-8,9-dihydroxy-2,3,6-tris(methylene)dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate [ACD/IUPAC Name]
2-(Hydroxyméthyl)acrylate de (3aR,4S,8S,9S,9bS)-9-(chlorométhyl)-8,9-dihydroxy-2,3,6-triméthylènedodécahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,8S,9S,9bS)-9-(chloromethyl)dodecahydro-8,9-dihydroxy-2,3,6-tris(methylene)azuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
(3aR,4S,8S,9S,9bS)-9-(chloromethyl)-8,9-dihydroxy-2,3,6-trimethylidenedodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate
Chlorojanerin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487396/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.96
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 191.96
Polar Surface Area: 96 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 298.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement