(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H22N2O6S — CID 14168095

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C16H22N2O6S/c1-3-4-5-6-11(20)17-12-14(21)18-13(16(22)23)10(7-24-9(2)19)8-25-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyPBUJTKQPOYBUOH-IUODEOHRSA-N
MW370.43 g/mol
LogP0.87
Rot. Bonds8

About (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14168095) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID14168095
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C16H22N2O6S/c1-3-4-5-6-11(20)17-12-14(21)18-13(16(22)23)10(7-24-9(2)19)8-25-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyPBUJTKQPOYBUOH-IUODEOHRSA-N
XLogP0.87
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14168095) is (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PBUJTKQPOYBUOH-IUODEOHRSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-4-5-6-11(20)17-12-14(21)18-13(16(22)23)10(7-24-9(2)19)8-25-15(12)18/h12,15H,3-8H2,1-2H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14168095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).