ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H17NO8S — CID 14760206

IUPACethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C13H17NO8S/c1-4-21-13(17)9-8(5-22-7(2)15)6-23(18,19)12-10(20-3)11(16)14(9)12/h10,12H,4-6H2,1-3H3/t10-,12+/m0/s1
InChIKeyHNXMWPLUNLWEAN-CMPLNLGQSA-N
MW347.35 g/mol
LogP-1.02
Rot. Bonds5

About ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760206) has the molecular formula C13H17NO8S and a molecular weight of 347.35 g/mol. Its IUPAC name is ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760206
Molecular FormulaC13H17NO8S
Molecular Weight347.35 g/mol
Exact Mass347.07
IUPAC Nameethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C13H17NO8S/c1-4-21-13(17)9-8(5-22-7(2)15)6-23(18,19)12-10(20-3)11(16)14(9)12/h10,12H,4-6H2,1-3H3/t10-,12+/m0/s1
InChIKeyHNXMWPLUNLWEAN-CMPLNLGQSA-N
XLogP-1.02
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760206) is ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12.
What is the InChIKey of ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HNXMWPLUNLWEAN-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17NO8S/c1-4-21-13(17)9-8(5-22-7(2)15)6-23(18,19)12-10(20-3)11(16)14(9)12/h10,12H,4-6H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 347.35 g/mol, XLogP of -1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).