ChemSpider 2D Image | (5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl (2Z)-2-methyl-2-butenoate | C22H32O6

(5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC22H32O6
  • Average mass392.486 Da
  • Monoisotopic mass392.219879 Da
  • ChemSpider ID33823890

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (5S,6R,8S,8aR)-5-(2-acétoxy-2-propanyl)-8a-hydroxy-3,8-diméthyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
(5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aR,4S,6R,7S)-7-[1-(acetyloxy)-1-methylethyl]-2,3,3a,4,5,6,7,8-octahydro-3a-hydroxy-1,4-dimethyl-2-oxo-6-azulenyl ester, (2Z)- [ACD/Index Name]
(2Z)?-2-?methyl-?2-?Butenoic acid, (3aR,?4S,?6R,?7S)?-?7-?[1-?(acetyloxy)?-?1-?methylethyl]?-?2,?3,?3a,?4,?5,?6,?7,?8-?octahydro-?3a-?hydroxy-?1,?4-?dimethyl-?2-?oxo-?6-?azulenyl ester
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
1α-hydroxytorilin
1α-Hydroxytorilin
887147-75-3 [RN]
MFCD28100285

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 165.3±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.45
ACD/KOC (pH 5.5): 1834.59
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.45
ACD/KOC (pH 7.4): 1834.59
Polar Surface Area: 90 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 341.4±5.0 cm3

Click to predict properties on the Chemicalize site


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