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Molecule
(6R,7R)-7-Amino-3-(Methoxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 24701-69-7 · C9H12N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24701-69-7
- Molecular Formula
- C9H12N2O4S
- Molecular Mass
- 244.27 g/mol
Identifiers
CAS Registry Number
24701-69-7
SMILES
COCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI Key
BDSDFCVDQUGOFB-SVGQVSJJSA-N
InChI
InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-3-(Methoxymethyl)-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-(methoxymethyl)-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-methoxymethyl-Δ3-cephem-4-carboxylic acid Synonym
- 7-Amino-3-(methoxymethyl)-3-cephem-4-carboxylic acid Synonym
- (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.27 g/mol | CAS Common Chemistry |
| 244.27199999999996 g/mol | RDKit | |
| 244.272 g/mol | RDKit | |
| 244.265 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(COC)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDSDFCVDQUGOFB-SVGQVSJJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.86 Ų | RDKit |
| LogP | -0.7860999999999985 | RDKit |
| -0.7861 | RDKit | |
| Molar Refractivity | 57.60520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 244.051777864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 244.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O4S.
