methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate

C13H17NO8S — CID 70387938

IUPACmethoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate
SMILESCOCOC(=O)COC(=O)OC1=CCS[C@H]2C(COC)C(=O)N12
InChIInChI=1S/C13H17NO8S/c1-18-5-8-11(16)14-9(3-4-23-12(8)14)22-13(17)20-6-10(15)21-7-19-2/h3,8,12H,4-7H2,1-2H3/t8?,12-/m0/s1
InChIKeyWRTQKZPXBOEJKZ-MYIOLCAUSA-N
MW347.35 g/mol
LogP0.31
Rot. Bonds7

About methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate

methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate (PubChem CID 70387938) has the molecular formula C13H17NO8S and a molecular weight of 347.35 g/mol. Its IUPAC name is methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate.

Molecular Properties

Compound Namemethoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate
PubChem CID70387938
Molecular FormulaC13H17NO8S
Molecular Weight347.35 g/mol
Exact Mass347.07
IUPAC Namemethoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate
SMILESCOCOC(=O)COC(=O)OC1=CCS[C@H]2C(COC)C(=O)N12
InChIInChI=1S/C13H17NO8S/c1-18-5-8-11(16)14-9(3-4-23-12(8)14)22-13(17)20-6-10(15)21-7-19-2/h3,8,12H,4-7H2,1-2H3/t8?,12-/m0/s1
InChIKeyWRTQKZPXBOEJKZ-MYIOLCAUSA-N
XLogP0.31
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate?
The IUPAC name of methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate (CID 70387938) is methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate.
What is the SMILES notation for methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate?
The canonical SMILES for methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate is COCOC(=O)COC(=O)OC1=CCS[C@H]2C(COC)C(=O)N12.
What is the InChIKey of methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate?
The InChIKey is WRTQKZPXBOEJKZ-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H17NO8S/c1-18-5-8-11(16)14-9(3-4-23-12(8)14)22-13(17)20-6-10(15)21-7-19-2/h3,8,12H,4-7H2,1-2H3/t8?,12-/m0/s1.
What are the key properties of methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate?
methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate has a molecular weight of 347.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[[(6S)-7-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]oxycarbonyloxy]acetate is sourced from PubChem (CID 70387938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).