ChemSpider 2D Image | (3aR,5aR,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate | C22H32O4

(3aR,5aR,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID78436381

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,5aR,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl acetate [ACD/IUPAC Name]
(3aR,5aR,9R,10aR)-8-(Hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-oxo-2,3,3a,4,5,5a,6,9,10,10a-decahydrocyclohepta[e]inden-9-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3aR,5aR,9R,10aR)-8-(hydroxyméthyl)-1-isopropyl-3a,5a-diméthyl-6-oxo-2,3,3a,4,5,5a,6,9,10,10a-décahydrocyclohepta[e]indén-9-yle [French] [ACD/IUPAC Name]
Cyclohept[e]inden-6(2H)-one, 9-(acetyloxy)-3,3a,4,5,5a,9,10,10a-octahydro-8-(hydroxymethyl)-3a,5a-dimethyl-1-(1-methylethyl)-, (3aR,5aR,9R,10aR)- [ACD/Index Name]
11-O-acetylcyathin A3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 160.5±22.2 °C
Index of Refraction: 1.540
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2051.63
ACD/KOC (pH 5.5): 8173.29
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2051.63
ACD/KOC (pH 7.4): 8173.29
Polar Surface Area: 64 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 319.8±5.0 cm3

Click to predict properties on the Chemicalize site


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