methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H15NO8S — CID 10854087

IUPACmethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C12H15NO8S/c1-6(14)21-4-7-5-22(17,18)11-9(19-2)10(15)13(11)8(7)12(16)20-3/h9,11H,4-5H2,1-3H3/t9-,11+/m0/s1
InChIKeyQZZSLQHZZRSQCE-GXSJLCMTSA-N
MW333.32 g/mol
LogP-1.41
Rot. Bonds4

About methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10854087) has the molecular formula C12H15NO8S and a molecular weight of 333.32 g/mol. Its IUPAC name is methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10854087
Molecular FormulaC12H15NO8S
Molecular Weight333.32 g/mol
Exact Mass333.05
IUPAC Namemethyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C12H15NO8S/c1-6(14)21-4-7-5-22(17,18)11-9(19-2)10(15)13(11)8(7)12(16)20-3/h9,11H,4-5H2,1-3H3/t9-,11+/m0/s1
InChIKeyQZZSLQHZZRSQCE-GXSJLCMTSA-N
XLogP-1.41
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-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 methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10854087) is methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12.
What is the InChIKey of methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QZZSLQHZZRSQCE-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H15NO8S/c1-6(14)21-4-7-5-22(17,18)11-9(19-2)10(15)13(11)8(7)12(16)20-3/h9,11H,4-5H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 333.32 g/mol, XLogP of -1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10854087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).