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Molecule
Olmesartan Medoxomil
CAS: 144689-63-4 · C29H30N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144689-63-4
- Molecular Formula
- C29H30N6O6
- Molecular Mass
- 558.60 g/mol
Identifiers
CAS Registry Number
144689-63-4
SMILES
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI Key
UQGKUQLKSCSZGY-UHFFFAOYSA-N
InChI
InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
Names and Synonyms
- Olmesartan Medoxomil Common Name
- 1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester Synonym
- 1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester Synonym
- 1,3-Dioxole, 1H-imidazole-5-carboxylic acid deriv. Synonym
- CS 866 Synonym
- Olmesartan medoxomil Synonym
- Benicar Synonym
- Olmetec Synonym
- Olsertain Synonym
- Angiosartan Synonym
- (5-Methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-imidazole-5-carboxylate Synonym
- (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.60 g/mol | CAS Common Chemistry |
| 558.5950000000003 g/mol | RDKit | |
| 558.595 g/mol | RDKit | |
| 560.611 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=C(O1)COC(=O)C2=C(N=C(N2CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5)CCC)C(O)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=UQGKUQLKSCSZGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-182 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Olmesartan medoxomil | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 162.15999999999997 Ų | RDKit |
| 162.16 Ų | RDKit | |
| 146.18 Ų | chempirical lib | |
| LogP | 4.170020000000003 | RDKit |
| 4.17 | RDKit | |
| Molar Refractivity | 146.7189999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3103 | RDKit |
| 0.34 | chempirical lib | |
| Exact Mass | 558.2226826800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 558.60 g/mol. Edit any field — others recompute live.
