ChemSpider 2D Image | [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-Trihydroxy-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate | C24H33ClO7

[(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-Trihydroxy-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

  • Molecular FormulaC24H33ClO7
  • Average mass468.968 Da
  • Monoisotopic mass468.191467 Da
  • ChemSpider ID78440742

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-Trihydroxy-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate [ACD/IUPAC Name]
[(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-Trihydroxy-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-3-yl]methyl-3-chlor-6-hydroxy-4-methoxy-2-methylbenzoat [German] [ACD/IUPAC Name]
3-Chloro-6-hydroxy-4-méthoxy-2-méthylbenzoate de [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-triméthyldécahydro-1H-cyclobuta[e]indén-3-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, [(2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2,2a,4-trihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-3-yl]methyl ester [ACD/Index Name]
Melleolide R

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 314.5±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3308.27
ACD/KOC (pH 5.5): 11445.22
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1351.95
ACD/KOC (pH 7.4): 4677.18
Polar Surface Area: 116 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 350.1±3.0 cm3

Click to predict properties on the Chemicalize site


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