ChemSpider 2D Image | (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate | C23H31ClO7

(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate

  • Molecular FormulaC23H31ClO7
  • Average mass454.941 Da
  • Monoisotopic mass454.175842 Da
  • ChemSpider ID78440931

  • 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)-2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate [ACD/IUPAC Name]
(2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyldecahydro-1H-cyclobuta[e]inden-2-yl-3-chlor-4,6-dihydroxy-2-methylbenzoat [German] [ACD/IUPAC Name]
3-Chloro-4,6-dihydroxy-2-méthylbenzoate de (2R,2aR,3R,4S,4aR,7aS,7bR)-2a,4-dihydroxy-3-(hydroxyméthyl)-6,6,7b-triméthyldécahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-4,6-dihydroxy-2-methyl-, (2R,2aR,3R,4S,4aR,7aS,7bR)-decahydro-2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
Melleolide Q

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1197.31
ACD/KOC (pH 5.5): 5422.13
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 143.90
ACD/KOC (pH 7.4): 651.68
Polar Surface Area: 127 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 314.9±5.0 cm3

Click to predict properties on the Chemicalize site


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