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(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
Loading 3D structure...
Basic Information
CAS Registry Number:
24701-69-7
Molecular Formula:
C9H12N2O4S
Molecular Mass:
244.27 g/mol
Names and Synonyms:
(6R,7R)-7-Amino-3-(Methoxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(methoxymethyl)-8-oxo-, (6R-trans)-
(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Amino-3-methoxymethyl-Δ3-cephem-4-carboxylic acid
7-Amino-3-(methoxymethyl)-3-cephem-4-carboxylic acid
(6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Identifiers:
SMILES:
COCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
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
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 | 244.27 g/mol | CAS Common Chemistry |
| 244.27199999999996 g/mol | RDKit | |
| 244.051777864 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.60520000000002 | RDKit |
