ChemSpider 2D Image | (2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-methoxy-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 | C25H31ClO6

(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-methoxy-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 FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID26343828

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(2R,2aS,4aS,7aS,7bR)-3-Formyl-2a-methoxy-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-methoxy-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]
126006-70-0 [RN]
3-Chloro-6-hydroxy-4-méthoxy-2-méthylbenzoate de (2R,2aS,4aS,7aS,7bR)-3-formyl-2a-méthoxy-6,6,7b-triméthyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
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-methoxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
4-O-methylarmillaridin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59267.83
ACD/KOC (pH 5.5): 90225.23
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 22315.11
ACD/KOC (pH 7.4): 33970.96
Polar Surface Area: 82 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 359.0±5.0 cm3

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