ChemSpider 2D Image | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-4-yl 2,6-dichlorobenzoate | C27H30Cl2O6

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl 2,6-dichlorobenzoate

  • Molecular FormulaC27H30Cl2O6
  • Average mass521.430 Da
  • Monoisotopic mass520.141968 Da
  • ChemSpider ID31124129

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl 2,6-dichlorobenzoate [ACD/IUPAC Name]
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-2,6-dichlorbenzoat [German] [ACD/IUPAC Name]
2,6-Dichlorobenzoate de (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dichloro-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodec en-6-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.3±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21948.84
ACD/KOC (pH 5.5): 44582.87
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21946.67
ACD/KOC (pH 7.4): 44578.46
Polar Surface Area: 104 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 362.0±5.0 cm3

Click to predict properties on the Chemicalize site


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