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Molecule
(±)-6Β-Hydroxytropinone
CAS: 5932-53-6 · C8H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5932-53-6
- Molecular Formula
- C8H13NO2
- Molecular Mass
- 155.20 g/mol
Identifiers
CAS Registry Number
5932-53-6
SMILES
CN1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2
InChI Key
UOHSTKWPZWFYTF-WPTFKWMLNA-N
InChI
InChI=1/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5-,7+,8-/s2
Names and Synonyms
- (±)-6Β-Hydroxytropinone Synonym
- 8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, (1R,5R,6S)-rel- Synonym
- 1αH,5αH-Tropan-3-one, 6β-hydroxy- Synonym
- 8-Azabicyclo[3.2.1]octan-3-one, 6-hydroxy-8-methyl-, exo- Synonym
- Tropinone, 6β-hydroxy- Synonym
- rel-(1R,5R,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one Synonym
- (±)-6β-Hydroxytropan-3-one Synonym
- (±)-6β-Hydroxytropinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.19699999999997 g/mol | RDKit | |
| 155.197 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2N(C)C(C1)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5-,7+,8-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=UOHSTKWPZWFYTF-WPTFKWMLNA-N | CAS Common Chemistry |
| Name | (±)-6β-Hydroxytropinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | -0.21710000000000024 | RDKit |
| -0.2171 | RDKit | |
| Molar Refractivity | 40.20380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 155.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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40
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 = 155.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO2.
