ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-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 laurate | C34H52O8

(1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-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 laurate

  • Molecular FormulaC34H52O8
  • Average mass588.772 Da
  • Monoisotopic mass588.366211 Da
  • ChemSpider ID171372

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-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 laurate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-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-yllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl es ter [ACD/Index Name]
Laurate de (1aR,1bS,4aR,7aS,7bS,8R,9aS)-9-acétoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-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]
16675-05-1 [RN]
20839-16-1 [RN]
8a,9b,9aa)]- (9CI)
Dodecanoic acid,9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester, [1aR-(1aa,1bb,4ab,7aa,7ba,
Lauric acid, 9a-ester with 1,1a-α,1b-β,4,4a,7a-α,7b,8,9,9a-decahydro-3-(hydroxymethyl)-4a-β,7b-α,9-β,9a-α-tetrahydroxy-1,1,6,8-α-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one 9-acetate

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

BRN 2610948 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.1±6.0 kJ/mol
Flash Point: 205.8±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 159.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 7.23
ACD/BCF (pH 5.5): 183734.08
ACD/KOC (pH 5.5): 204024.75
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 183707.66
ACD/KOC (pH 7.4): 203995.41
Polar Surface Area: 130 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 493.6±5.0 cm3

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