2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H23N3O8S — CID 173424836

IUPAC2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])S(=O)[C@H]12
InChIInChI=1S/C18H23N3O8S/c1-8-12(16(24)27-7-28-17(25)18(4,5)6)21-14(23)11(9(2)29-10(3)22)15(21)30(26)13(8)20-19/h9,11,15H,7H2,1-6H3/t9?,11-,15+,30?/m0/s1
InChIKeyCECFCKGZGNELET-DEAZAXQFSA-N
MW441.46 g/mol
LogP0.48
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173424836) has the molecular formula C18H23N3O8S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID173424836
Molecular FormulaC18H23N3O8S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])S(=O)[C@H]12
InChIInChI=1S/C18H23N3O8S/c1-8-12(16(24)27-7-28-17(25)18(4,5)6)21-14(23)11(9(2)29-10(3)22)15(21)30(26)13(8)20-19/h9,11,15H,7H2,1-6H3/t9?,11-,15+,30?/m0/s1
InChIKeyCECFCKGZGNELET-DEAZAXQFSA-N
XLogP0.48
TPSA152.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173424836) is 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C(=[N+]=[N-])S(=O)[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CECFCKGZGNELET-DEAZAXQFSA-N. The full InChI is InChI=1S/C18H23N3O8S/c1-8-12(16(24)27-7-28-17(25)18(4,5)6)21-14(23)11(9(2)29-10(3)22)15(21)30(26)13(8)20-19/h9,11,15H,7H2,1-6H3/t9?,11-,15+,30?/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (6R,7S)-7-(1-acetyloxyethyl)-4-diazo-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173424836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).