Scopoline
PubChem CID: 25084503
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| Compound Synonyms | Scopoline, Oscin, Oscine, UGW80D8GKZ, 487-27-4, UNII-UGW80D8GKZ, EINECS 207-655-3, NSC 93128, SCOPOLINE [MI], DTXSID501032332, 1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-, NSC-93128, 2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-, (1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol, REL-(2R,3AS,5R,6R,6AR)-HEXAHYDRO-4-METHYL-2,5-METHANO-2H-FURO(3,2-B)PYRROL-6-OL, 2,5-METHANO-2H-FURO(3,2-B)PYRROL-6-OL, HEXAHYDRO-4-METHYL-, (2R,3AS,5R,6R,6AR)-REL-, (1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo(3.3.1.03,7)nonan-4-ol, (+/-)-SCOPOLINE, SCOPOLINE, (+/-)-, DTXCID401517337, MFCD07783424, AKOS006287595, DA-57745, HY-122440, CS-0085512, 1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-(8CI), 2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-(9CI), 207-655-3 |
|---|---|
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C8H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEGPURSNXMUDAE-RLMOJYMMSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.025 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.261 |
| Compound Name | Scopoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6762213999999998 |
| Inchi | InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1 |
| Smiles | CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all