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Molecule
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
Identifiers
CAS Registry Number
58001-44-8
SMILES
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChI Key
HZZVJAQRINQKSD-PBFISZAISA-N
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
Names and Synonyms
- Clavulanic Acid Common Name
- 4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, (2R,3Z,5R)- Synonym
- 4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, [2R-(2α,3Z,5α)]- Synonym
- (2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Clavulanic acid Synonym
- Antibiotic MM 14151 Synonym
- MM 14151 Synonym
- BRL 14151 Synonym
- Z-(3R,5R)-2-(β-Hydroxyethylidene)clavam-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.16 g/mol | CAS Common Chemistry |
| 199.16199999999998 g/mol | RDKit | |
| 199.162 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 |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | -1.0956 | RDKit |
| Molar Refractivity | 42.92860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 199.048072388 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 = 199.16 g/mol. Edit any field — others recompute live.
