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Molecule
(6R,7R)-7-Amino-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 15690-38-7 · C8H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15690-38-7
- Molecular Formula
- C8H10N2O4S
- Molecular Mass
- 230.25 g/mol
Identifiers
CAS Registry Number
15690-38-7
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
InChI Key
BQIMPGFMMOZASS-CLZZGJSISA-N
InChI
InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(hydroxymethyl)-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-hydroxymethyl-3-cephem-4-carboxylic acid Synonym
- (6R,7R)-7-Amino-3-hydroxymethylceph-3-em-4-carboxylic acid Synonym
- 3-Hydroxymethyl-7-aminoceph-3-em-4-carboxylic acid Synonym
- Deacetyl-7-aminocephalosporanic acid Synonym
- 7β-Amino-3-(hydroxymethyl)-3-cephem-4-carboxylic acid Synonym
- 7-Amino-deacetylcephalosporanic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.25 g/mol | CAS Common Chemistry |
| 230.24499999999998 g/mol | RDKit | |
| 230.245 g/mol | RDKit | |
| 230.238 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CO)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQIMPGFMMOZASS-CLZZGJSISA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 103.86000000000001 Ų | RDKit |
| 103.86 Ų | RDKit | |
| LogP | -1.4401999999999997 | RDKit |
| -1.4402 | RDKit | |
| Molar Refractivity | 52.81500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 230.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 230.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4S.
