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Molecule
(-)-Scopolamine
CAS: 51-34-3 · C17H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-34-3
- Molecular Formula
- C17H21NO4
- Molecular Mass
- 303.36 g/mol
Identifiers
CAS Registry Number
51-34-3
SMILES
CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChI Key
STECJAGHUSJQJN-FWXGHANASA-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
Names and Synonyms
- (-)-Scopolamine Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αS)- Synonym
- 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester) Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1α,2β,4β,5α,7β)]- Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv. Synonym
- Scopolamine Synonym
- Atrochin Synonym
- Atroquin Synonym
- (-)-Hyoscine Synonym
- Hyoscine Synonym
- 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate Synonym
- (-)-Scopolamine Synonym
- Scopine (-)-tropate Synonym
- 6β,7β-Epoxy-3α-tropanyl S-(-)-tropate Synonym
- 6,7-Epoxytropine tropate Synonym
- Scopine tropate Synonym
- SEE Synonym
- l-Scopolamine Synonym
- Transderm-Scop Synonym
- Scop Synonym
- Scopoderm TTS Synonym
- Tropic acid ester with scopine Synonym
- Transcop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=STECJAGHUSJQJN-FWXGHANASA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | (-)-Scopolamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.3 Ų | RDKit |
| 58.77 Ų | chempirical lib | |
| LogP | 0.9180999999999995 | RDKit |
| 0.9181 | RDKit | |
| Molar Refractivity | 79.38280000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 303.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 303.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO4.
