ChemSpider 2D Image | (2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate | C24H29ClO6

(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

  • Molecular FormulaC24H29ClO6
  • Average mass448.936 Da
  • Monoisotopic mass448.165253 Da
  • ChemSpider ID26345562
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate [ACD/IUPAC Name]
(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-hydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl-3-chlor-6-hydroxy-4-methoxy-2-methylbenzoat [German] [ACD/IUPAC Name]
3-Chloro-6-hydroxy-4-méthoxy-2-méthylbenzoate de (2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-triméthyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
96684-80-9 [RN]
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aS,7aS,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
Armillaridin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 582.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 12944.66
ACD/KOC (pH 5.5): 30362.46
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 4819.31
ACD/KOC (pH 7.4): 11303.98
Polar Surface Area: 93 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 334.2±5.0 cm3

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