[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C13H17NO7S — CID 54402045

IUPAC[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCCC(=O)COC1=C(COC(C)=O)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C13H17NO7S/c1-3-10(16)6-21-13-9(5-20-8(2)15)7-22(18,19)12-4-11(17)14(12)13/h12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyVOCCREIBZYWBPS-LBPRGKRZSA-N
MW331.35 g/mol
LogP-0.26
Rot. Bonds6

About [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 54402045) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID54402045
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCCC(=O)COC1=C(COC(C)=O)CS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C13H17NO7S/c1-3-10(16)6-21-13-9(5-20-8(2)15)7-22(18,19)12-4-11(17)14(12)13/h12H,3-7H2,1-2H3/t12-/m0/s1
InChIKeyVOCCREIBZYWBPS-LBPRGKRZSA-N
XLogP-0.26
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70054436
[(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70487743
[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54277597
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
[(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] acetate
CID 18600664
(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54034868
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22868154
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67921636
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67833811
tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10452186

Frequently Asked Questions

What is the IUPAC name of [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 54402045) is [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CCC(=O)COC1=C(COC(C)=O)CS(=O)(=O)[C@H]2CC(=O)N12.
What is the InChIKey of [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is VOCCREIBZYWBPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO7S/c1-3-10(16)6-21-13-9(5-20-8(2)15)7-22(18,19)12-4-11(17)14(12)13/h12H,3-7H2,1-2H3/t12-/m0/s1.
What are the key properties of [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 331.35 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 54402045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).