ChemSpider 2D Image | [(2R,2aS,4aS,7aS,7bR)-2,2a-Dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate | C23H29ClO6

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

  • Molecular FormulaC23H29ClO6
  • Average mass436.926 Da
  • Monoisotopic mass436.165253 Da
  • ChemSpider ID78441089

  • 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)-2,2a-Dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-4,6-dihydroxy-2-methylbenzoate [ACD/IUPAC Name]
[(2R,2aS,4aS,7aS,7bR)-2,2a-Dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-3-yl]methyl-3-chlor-4,6-dihydroxy-2-methylbenzoat [German] [ACD/IUPAC Name]
3-Chloro-4,6-dihydroxy-2-méthylbenzoate de [(2R,2aS,4aS,7aS,7bR)-2,2a-dihydroxy-6,6,7b-triméthyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-3-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-4,6-dihydroxy-2-methyl-, [(2R,2aS,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-2,2a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-3-yl]methyl ester [ACD/Index Name]
Melleolide N

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.0±38.0 °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: 314.3±26.8 °C
Index of Refraction: 1.627
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17008.17
ACD/KOC (pH 5.5): 36286.12
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 2167.62
ACD/KOC (pH 7.4): 4624.51
Polar Surface Area: 107 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 318.8±3.0 cm3

Click to predict properties on the Chemicalize site


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