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(1Α,2Β,4Β,5Α,7Β)-9-Methyl-3-Oxa-9-Azatricyclo[3.3.1.02,4]Non-7-Yl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate
CAS: 136310-64-0 | C18H19NO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136310-64-0
Molecular Formula:
C18H19NO4S2
Molecular Mass:
377.49 g/mol
Names and Synonyms:
(1Α,2Β,4Β,5Α,7Β)-9-Methyl-3-Oxa-9-Azatricyclo[3.3.1.02,4]Non-7-Yl Α-Hydroxy-Α-2-Thienyl-2-Thiopheneacetate
2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester
2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (1α,2β,4β,5α,7β)-
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate
Di(2-thienyl)glycolic acid scopine ester
N-Demethyl tiotropium
Scopine di(2-thienylglycolate)
(1α,2β,4β,5α,7β)-7-[(Hydroxydi(2-thienyl)acetyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0]nonane
Scopine hydroxydi(2-thienyl)acetate
Dithienylglycolic acid scopine ester
Identifiers:
SMILES:
CN1[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChI:
InChI=1/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10-,11-,12+,15-,16+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.49 g/mol | CAS Common Chemistry |
| 377.4870000000001 g/mol | RDKit | |
| 377.075550088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(C1)C3OC32)C(O)(C=4SC=CC4)C=5SC=CC5 | CAS Common Chemistry |
| InChI | InChI=1/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10-,11-,12+,15-,16+ | CAS Common Chemistry |
| InChI Key | InChIKey=VPJFFOQGKSJBAY-FDAWXEHDNA-N | CAS Common Chemistry |
| Name | (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.3 Ų | RDKit |
| LogP | 2.2010999999999994 | RDKit |
| Molar Refractivity | 94.75080000000003 | RDKit |
