ChemSpider 2D Image | (3R,4S,8S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate | C27H36O6

(3R,4S,8S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID22913027

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3R,4S,8S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl 4-hydroxybenzoate [ACD/IUPAC Name]
(3R,4S,8S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (3R,4S,8S,8aS)-3-hydroxy-3-isopropyl-6,8a-diméthyl-8-{[(2Z)-2-méthyl-2-butenoyl]oxy}-1,2,3,3a,4,5,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (3R,4S,8S,8aS)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-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: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 182.5±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25730.35
ACD/KOC (pH 5.5): 49921.43
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 21671.33
ACD/KOC (pH 7.4): 42046.21
Polar Surface Area: 93 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 384.6±5.0 cm3

Click to predict properties on the Chemicalize site


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