ChemSpider 2D Image | (1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-[(propoxycarbonyl)oxy]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate | C28H40O9

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

  • Molecular FormulaC28H40O9
  • Average mass520.612 Da
  • Monoisotopic mass520.267212 Da
  • ChemSpider ID17347138

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-[(propoxycarbonyl)oxy]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate [ACD/IUPAC Name]
(1bS,4aR,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-[(propoxycarbonyl)oxy]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1bS,4aR,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9-[(propoxycarbonyl)oxy]-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-y l ester [ACD/Index Name]
Butyrate de (1bS,4aR,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-9-[(propoxycarbonyl)oxy]-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]
benzyl-icosyl-dimethylazanium

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

P1269_SIGMA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.4±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: 214.7±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.40
ACD/KOC (pH 5.5): 3244.81
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.31
ACD/KOC (pH 7.4): 3244.29
Polar Surface Area: 140 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 403.2±5.0 cm3

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