ChemSpider 2D Image | ethyl (3'R,12bS)-4a,9-dihydroxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxirane]-3'-carboxylate | C21H25NO6

ethyl (3'R,12bS)-4a,9-dihydroxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxirane]-3'-carboxylate

  • Molecular FormulaC21H25NO6
  • Average mass387.426 Da
  • Monoisotopic mass387.168182 Da
  • ChemSpider ID23240165

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

Ethyl (1S,3'R)-10,17-dihydroxy-4-methylspiro[12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-14,2'-oxirane]-3'-carboxylate [ACD/IUPAC Name]
ethyl (3'R,12bS)-4a,9-dihydroxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H-spiro[4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,2'-oxirane]-3'-carboxylate
ethyl (1'S,3R)-10',17'-dihydroxy-4'-methyl-12'-oxa-4'-azaspiro[oxirane-2,14'-pentacyclo[9.6.1.01,13.05,17.07,18]octadecane]-7',9',11'(18')-triene-3-carboxylate
Naltrexone analogue

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

Density: 1.5±0.1 g/cm3
Boiling Point: 558.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.3±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 45.57
Polar Surface Area: 92 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 259.5±5.0 cm3

Click to predict properties on the Chemicalize site


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