ChemSpider 2D Image | (2R,4S,4aS,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate | C23H30O7

(2R,4S,4aS,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID127383593

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4S,4aS,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(2R,4S,4aS,7aS,7bR)-4-Hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl-2,3,4-trihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2,3,4-Trihydroxy-6-méthylbenzoate de (2R,4S,4aS,7aS,7bR)-4-hydroxy-3-(hydroxyméthyl)-6,6,7b-triméthyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indén-2-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trihydroxy-6-methyl-, (2R,4S,4aS,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester [ACD/Index Name]
[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate
96571-13-0 [RN]
Judeol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.653
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2727.48
ACD/KOC (pH 5.5): 9984.80
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1350.76
ACD/KOC (pH 7.4): 4944.88
Polar Surface Area: 127 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 295.7±5.0 cm3

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