ChemSpider 2D Image | S-[(4aS,4bS,6aR,7S,7aR,8aS,8bS,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4',4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-yl] ethanethio ate | C25H30O4S

S-[(4aS,4bS,6aR,7S,7aR,8aS,8bS,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4',4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-yl] ethanethio ate

  • Molecular FormulaC25H30O4S
  • Average mass426.568 Da
  • Monoisotopic mass426.186493 Da
  • ChemSpider ID114815206

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

Ethanethioic acid, S-[(4aS,4bS,6aR,7S,7aR,8aS,8bS,9R)-2,4',4a,4b,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-4a,6a-dimethyl-2,5'-dioxospiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(5H),2'(3'H)-fur an]-9-yl] ester [ACD/Index Name]
S-[(4aS,4bS,6aR,7S,7aR,8aS,8bS,9R)-4a,6a-Dimethyl-2,5'-dioxo-2,4',4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-tetradecahydro-3'H,4aH-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-yl] ethanethio ate [ACD/IUPAC 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: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 314.2±19.5 °C
Index of Refraction: 1.620
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.32
ACD/KOC (pH 5.5): 1869.89
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.32
ACD/KOC (pH 7.4): 1869.89
Polar Surface Area: 86 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 327.7±5.0 cm3

Click to predict properties on the Chemicalize site


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