ChemSpider 2D Image | (1S,15R,16S,17R,18R)-5-Chloro-4-(4-ethylbenzyl)-8,13,19-trioxatricyclo[13.3.1.0~2,7~]nonadeca-2,4,6-triene-16,17,18-triol | C25H31ClO6

(1S,15R,16S,17R,18R)-5-Chloro-4-(4-ethylbenzyl)-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2,4,6-triene-16,17,18-triol

  • Molecular FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID26609954

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,15R,16S,17R,18R)-5-Chlor-4-(4-ethylbenzyl)-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2,4,6-trien-16,17,18-triol [German] [ACD/IUPAC Name]
(1S,15R,16S,17R,18R)-5-Chloro-4-(4-ethylbenzyl)-8,13,19-trioxatricyclo[13.3.1.02,7]nonadeca-2,4,6-triene-16,17,18-triol [ACD/IUPAC Name]
(1S,15R,16S,17R,18R)-5-Chloro-4-(4-éthylbenzyl)-8,13,19-trioxatricyclo[13.3.1.02,7]nonadéca-2,4,6-triène-16,17,18-triol [French] [ACD/IUPAC Name]
8,12-Epoxy-1,6-benzodioxacyclotetradecin-9,10,11-triol, 15-chloro-14-[(4-ethylphenyl)methyl]-2,3,4,5,7,8,9,10,11,12-decahydro-, (8R,9S,10R,11R,12S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.5±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 122.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2915.98
ACD/KOC (pH 5.5): 10512.05
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2915.97
ACD/KOC (pH 7.4): 10512.01
Polar Surface Area: 88 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 365.2±3.0 cm3

Click to predict properties on the Chemicalize site


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