ChemSpider 2D Image | Methyl (7aR,8aR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-carboxylate | C25H32O5

Methyl (7aR,8aR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-carboxylate

  • Molecular FormulaC25H32O5
  • Average mass412.519 Da
  • Monoisotopic mass412.224976 Da
  • ChemSpider ID23221423

  • defined stereocentres - 3 of 9 defined stereocentres

More details:

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

Methyl (7aR,8aR,9R)-4a,6a-dimethyl-2,5'-dioxo-2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-3H,3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7,2'-furan]-9-carboxylate [ACD/IUPAC Name]
Spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(3H),2'(3'H)-furan]-9-carboxylic acid, 2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (7aR,8aR,9R )- [ACD/Index Name]
spiro[cyclopropa[4,5]cyclopenta[1,2-a]phenanthrene-7(3H),2'(3'H)-furan]-9-carboxylic acid, 2,4,4',4a,4b,5,5',6,6a,7a,8,8a,8b,8c,9,10-hexadecahydro-4a,6a-dimethyl-2,5'-dioxo-, methyl ester, (7aR,8aR,9R)-
methyl 7',11'-dimethyl-5,14'-dioxospiro[tetrahydrofuran-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15'-ene]-18'-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 250.4±30.2 °C
Index of Refraction: 1.582
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.54
ACD/KOC (pH 5.5): 826.62
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.54
ACD/KOC (pH 7.4): 826.62
Polar Surface Area: 70 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 326.6±5.0 cm3

Click to predict properties on the Chemicalize site


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