[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate | SBID = 2710 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 62.3
Ertl TPSA/Å2: 62.3
Hydrophilicity (PubChem XLogP): 0.9
Hydrophilicity (Cheng XLogP3): 0.98
Charge: 0.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 5.0
3D Volume/Å3: 233.8
Sum Formula: C17H21NO4
M / g/mol: 303.35
Complexity: 418.0
Number of Conformers: 10.0

Identifiers

  • Tags:
  • Name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
  • Preferred Abbreviation: scopolamine
  • IUPAC Name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
  • CAS:
  • CID: 3000322
  • InChiKey: STECJAGHUSJQJN-USLFZFAMSA-N
  • InChi: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
  • CanoSmiles: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
  • IsoSmiles: CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4