ChemSpider 2D Image | (3R,3aR,4R,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate | C22H30O4

(3R,3aR,4R,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID62680434

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,3aR,4R,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate [ACD/IUPAC Name]
(3R,3aR,4R,8aR)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (3R,3aR,4R,8aR)-3-hydroxy-3-isopropyl-6,8a-diméthyl-1,2,3,3a,4,5,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (3R,3aR,4R,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 164.4±22.2 °C
Index of Refraction: 1.573
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6260.26
ACD/KOC (pH 5.5): 18150.86
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5272.69
ACD/KOC (pH 7.4): 15287.52
Polar Surface Area: 67 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 307.3±5.0 cm3

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