tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H19NO9S — CID 15726857

IUPACtert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H19NO9S/c1-8(18)23-5-9-6-26(21,22)13-11(24-7-17)12(19)16(13)10(9)14(20)25-15(2,3)4/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1
InChIKeyDEYBDQMVEJEJKS-WCQYABFASA-N
MW389.38 g/mol
LogP-0.72
Rot. Bonds5

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726857) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15726857
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H19NO9S/c1-8(18)23-5-9-6-26(21,22)13-11(24-7-17)12(19)16(13)10(9)14(20)25-15(2,3)4/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1
InChIKeyDEYBDQMVEJEJKS-WCQYABFASA-N
XLogP-0.72
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726857) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DEYBDQMVEJEJKS-WCQYABFASA-N. The full InChI is InChI=1S/C15H19NO9S/c1-8(18)23-5-9-6-26(21,22)13-11(24-7-17)12(19)16(13)10(9)14(20)25-15(2,3)4/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 389.38 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formyloxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).