About [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate
[(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate (PubChem CID 70511331) has the molecular formula C14H17N5O5S
and a molecular weight of 367.39 g/mol. Its IUPAC name is [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate.
Molecular Properties
| Compound Name | [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate |
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| PubChem CID | 70511331 |
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| Molecular Formula | C14H17N5O5S |
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| Molecular Weight | 367.39 g/mol |
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| Exact Mass | 367.10 |
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| IUPAC Name | [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate |
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| SMILES | C=CCOC(=O)OC1=C(CC(C)n2cnnn2)S[C@@H]2[C@@H](CO)C(=O)N12 |
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| InChI | InChI=1S/C14H17N5O5S/c1-3-4-23-14(22)24-12-10(5-8(2)18-7-15-16-17-18)25-13-9(6-20)11(21)19(12)13/h3,7-9,13,20H,1,4-6H2,2H3/t8?,9-,13+/m0/s1 |
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| InChIKey | LXGOSAVBXQEMGD-AAHVFUIXSA-N |
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| XLogP | 0.66 |
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| TPSA | 119.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 367.39 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate?
The IUPAC name of [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate (CID 70511331) is [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate?
The canonical SMILES for [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C(CC(C)n2cnnn2)S[C@@H]2[C@@H](CO)C(=O)N12.
What is the InChIKey of [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate?
The InChIKey is LXGOSAVBXQEMGD-AAHVFUIXSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-3-4-23-14(22)24-12-10(5-8(2)18-7-15-16-17-18)25-13-9(6-20)11(21)19(12)13/h3,7-9,13,20H,1,4-6H2,2H3/t8?,9-,13+/m0/s1.
What are the key properties of [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate?
[(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate has a molecular weight of 367.39 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-(hydroxymethyl)-7-oxo-3-[2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-2-yl] prop-2-enyl carbonate is sourced from PubChem (CID 70511331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).