ChemSpider 2D Image | (1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one | C20H28O6

(1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one

  • Molecular FormulaC20H28O6
  • Average mass364.433 Da
  • Monoisotopic mass364.188599 Da
  • ChemSpider ID113609887
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-on [German] [ACD/IUPAC Name]
(1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one [ACD/IUPAC Name]
(1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)-4a,7b,9,9a-Tétrahydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-1,1a,1b,4,4a,7a,7b,8,9,9a-décahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulén-5-one [French] [ACD/IUPAC Name]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aS,1bR,4aS,7aS,7bS,8R,9R,9aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 572.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 313.8±26.6 °C
Index of Refraction: 1.648
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 82.70
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 82.69
Polar Surface Area: 118 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 257.4±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement