ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decano ate | C35H54O8

(1aR,1bS,4aR,7aS,7bS,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decano ate

  • Molecular FormulaC35H54O8
  • Average mass602.799 Da
  • Monoisotopic mass602.381897 Da
  • ChemSpider ID171754

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decano ate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[(2-methylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-decano at [German] [ACD/IUPAC Name]
Décanoate de (1aR,1bS,4aR,7aS,7bS,8R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-9-[(2-méthylbutanoyl)oxy]-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén -9a-yle [French] [ACD/IUPAC Name]
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-(2-methyl-1-oxobutoxy)-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen -9a-yl ester [ACD/Index Name]
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-β,1b-α,4,4a,7a-β,8,9,9a-decahydro-4a-α,7b-β,9-α,9a-β-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-β-tetramethyl-, 9a-decanoate (S)-(+) 9-(2-methylbutyrate)
63040-43-7 [RN]
Phorbol monodecanoate (S)-(+)-mono(2-methylbutyrate)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 205.6±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 163.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 290358.16
ACD/KOC (pH 5.5): 283101.38
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 290311.28
ACD/KOC (pH 7.4): 283055.69
Polar Surface Area: 130 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 510.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement