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Clavulanic Acid
CAS: 58001-44-8 | C8H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58001-44-8
Molecular Formula:
C8H9NO5
Molecular Mass:
199.16 g/mol
Names and Synonyms:
Clavulanic Acid
4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)-
4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, [2R-(2α,3Z,5α)]-
(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Clavulanic acid
Antibiotic MM 14151
MM 14151
BRL 14151
Z-(3R,5R)-2-(β-Hydroxyethylidene)clavam-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChI:
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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 | 199.16 g/mol | CAS Common Chemistry |
| 199.16199999999998 g/mol | RDKit | |
| 199.048072388 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C(OC2N1C(=O)C2)=CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N | CAS Common Chemistry |
| Name | Clavulanic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| LogP | -1.0956 | RDKit |
| Molar Refractivity | 42.92860000000002 | RDKit |
