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Molecule
Olodaterol
CAS: 868049-49-4 · C21H26N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 868049-49-4
- Molecular Formula
- C21H26N2O5
- Molecular Mass
- 386.45 g/mol
Identifiers
CAS Registry Number
868049-49-4
SMILES
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(O)=N3)cc1
InChI Key
COUYJEVMBVSIHV-SFHVURJKSA-N
InChI
InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
Names and Synonyms
- Olodaterol Common Name
- 2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]- Synonym
- 6-Hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-2H-1,4-benzoxazin-3(4H)-one Synonym
- Olodaterol Synonym
- BI 1744 Synonym
- Striverdi Respimat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.45 g/mol | CAS Common Chemistry |
| 386.44800000000015 g/mol | RDKit | |
| 386.448 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(O)=CC(=C2OC1)C(O)CNC(C)(C)CC3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COUYJEVMBVSIHV-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Olodaterol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.54 Ų | RDKit |
| LogP | 3.025500000000001 | RDKit |
| 3.0255 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 107.06510000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 386.18417193199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 386.45 g/mol. Edit any field — others recompute live.
