acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H19NO10S — CID 22817298

IUPACacetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(C)=O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C14H19NO10S/c1-7(16)24-6-25-12(18)9-14(2,3)26(20,21)11-8(10(17)15(9)11)5-23-13(19)22-4/h8-9,11H,5-6H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyWNZHWZSHOHRUJX-WCABBAIRSA-N
MW393.37 g/mol
LogP-0.81
Rot. Bonds5

About acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22817298) has the molecular formula C14H19NO10S and a molecular weight of 393.37 g/mol. Its IUPAC name is acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22817298
Molecular FormulaC14H19NO10S
Molecular Weight393.37 g/mol
Exact Mass393.07
IUPAC Nameacetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(C)=O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C14H19NO10S/c1-7(16)24-6-25-12(18)9-14(2,3)26(20,21)11-8(10(17)15(9)11)5-23-13(19)22-4/h8-9,11H,5-6H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyWNZHWZSHOHRUJX-WCABBAIRSA-N
XLogP-0.81
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22817298) is acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)OC[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(C)=O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WNZHWZSHOHRUJX-WCABBAIRSA-N. The full InChI is InChI=1S/C14H19NO10S/c1-7(16)24-6-25-12(18)9-14(2,3)26(20,21)11-8(10(17)15(9)11)5-23-13(19)22-4/h8-9,11H,5-6H2,1-4H3/t8-,9+,11-/m1/s1.
What are the key properties of acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 393.37 g/mol, XLogP of -0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2S,5R,6R)-6-(methoxycarbonyloxymethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22817298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).