acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H17NO9S — CID 22814938

IUPACacetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C13H17NO9S/c1-7(15)21-5-13(3)11(12(18)23-6-22-8(2)16)14-9(17)4-10(14)24(13,19)20/h10-11H,4-6H2,1-3H3/t10-,11+,13+/m1/s1
InChIKeyVGAXGYKOANDBJL-MDZLAQPJSA-N
MW363.34 g/mol
LogP-1.27
Rot. Bonds5

About acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22814938) has the molecular formula C13H17NO9S and a molecular weight of 363.34 g/mol. Its IUPAC name is acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22814938
Molecular FormulaC13H17NO9S
Molecular Weight363.34 g/mol
Exact Mass363.06
IUPAC Nameacetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O
InChIInChI=1S/C13H17NO9S/c1-7(15)21-5-13(3)11(12(18)23-6-22-8(2)16)14-9(17)4-10(14)24(13,19)20/h10-11H,4-6H2,1-3H3/t10-,11+,13+/m1/s1
InChIKeyVGAXGYKOANDBJL-MDZLAQPJSA-N
XLogP-1.27
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 5-1.27
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 acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22814938) is acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)COC(C)=O.
What is the InChIKey of acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VGAXGYKOANDBJL-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H17NO9S/c1-7(15)21-5-13(3)11(12(18)23-6-22-8(2)16)14-9(17)4-10(14)24(13,19)20/h10-11H,4-6H2,1-3H3/t10-,11+,13+/m1/s1.
What are the key properties of acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 363.34 g/mol, XLogP of -1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).