sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C10H9N2NaO6S — CID 44573493

IUPACsodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1.[Na+]
InChIInChI=1S/C10H10N2O6S.Na/c1-4(13)18-2-5-3-19-9-6(11-17)8(14)12(9)7(5)10(15)16;/h9,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/b11-6-;/t9-;/m1./s1
InChIKeyQZTWTTFJJRLLDD-BUNZPAOGSA-M
MW308.25 g/mol
LogP-4.70
Rot. Bonds3

About sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 44573493) has the molecular formula C10H9N2NaO6S and a molecular weight of 308.25 g/mol. Its IUPAC name is sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID44573493
Molecular FormulaC10H9N2NaO6S
Molecular Weight308.25 g/mol
Exact Mass308.01
IUPAC Namesodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1.[Na+]
InChIInChI=1S/C10H10N2O6S.Na/c1-4(13)18-2-5-3-19-9-6(11-17)8(14)12(9)7(5)10(15)16;/h9,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/b11-6-;/t9-;/m1./s1
InChIKeyQZTWTTFJJRLLDD-BUNZPAOGSA-M
XLogP-4.70
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 5-4.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 44573493) is sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QZTWTTFJJRLLDD-BUNZPAOGSA-M. The full InChI is InChI=1S/C10H10N2O6S.Na/c1-4(13)18-2-5-3-19-9-6(11-17)8(14)12(9)7(5)10(15)16;/h9,17H,2-3H2,1H3,(H,15,16);/q;+1/p-1/b11-6-;/t9-;/m1./s1.
What are the key properties of sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 308.25 g/mol, XLogP of -4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7Z)-3-(acetyloxymethyl)-7-hydroxyimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 44573493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).