ChemSpider 2D Image | (8R,9S,13S,14R)-3-Methoxy-13-methyl-7,8,9,11,12,13,15,16-octahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolane]-14(6H)-carbaldehyde | C22H28O2S2

(8R,9S,13S,14R)-3-Methoxy-13-methyl-7,8,9,11,12,13,15,16-octahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolane]-14(6H)-carbaldehyde

  • Molecular FormulaC22H28O2S2
  • Average mass388.586 Da
  • Monoisotopic mass388.153076 Da
  • ChemSpider ID58830785

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(8R,9S,13S,14R)-3-Methoxy-13-methyl-7,8,9,11,12,13,15,16-octahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolane]-14(6H)-carbaldehyde [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'-[1,3]dithiolane]-14(6H)-carboxaldehyde, 7,8,9,11,12,13,15,16-octahydro-3-methoxy-13-methyl-, (8R,9S,13S,14R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 270.0±18.1 °C
Index of Refraction: 1.636
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3453.08
ACD/KOC (pH 5.5): 11864.33
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3453.08
ACD/KOC (pH 7.4): 11864.33
Polar Surface Area: 77 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 309.0±5.0 cm3

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