ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E,4E)-2,4-dodecadienoate | C34H48O7

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E,4E)-2,4-dodecadienoate

  • Molecular FormulaC34H48O7
  • Average mass568.741 Da
  • Monoisotopic mass568.340027 Da
  • ChemSpider ID4948283

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E,4E)-2,4-dodecadienoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-(2E,4E)-2,4-dodecadienoat [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Dodécadiénoate de (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-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]
2,4-Dodecadienoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester , (2E,4E)- [ACD/Index Name]
12-Deoxy-phorbol, 20-acetate-13-dodecadienoate
12-Deoxy-phorbol-13-dodecdienoate-20-acetate
56648-99-8 [RN]
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-α,1b-β,4,4a,7a-α,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-α-tetramethyl-4a-β,7b-α,9a-α-trihydroxy-, dodecadienoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 203.1±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 157.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 234773.91
ACD/KOC (pH 5.5): 243156.67
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 234744.52
ACD/KOC (pH 7.4): 243126.23
Polar Surface Area: 110 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 482.4±5.0 cm3

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