propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H19NO8S — CID 14760231

IUPACpropan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C14H19NO8S/c1-7(2)23-14(18)10-9(5-22-8(3)16)6-24(19,20)13-11(21-4)12(17)15(10)13/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1
InChIKeyQKKGCNFIJGDYNH-WCQYABFASA-N
MW361.37 g/mol
LogP-0.63
Rot. Bonds5

About propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760231) has the molecular formula C14H19NO8S and a molecular weight of 361.37 g/mol. Its IUPAC name is propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760231
Molecular FormulaC14H19NO8S
Molecular Weight361.37 g/mol
Exact Mass361.08
IUPAC Namepropan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1C(=O)N2C(C(=O)OC(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIInChI=1S/C14H19NO8S/c1-7(2)23-14(18)10-9(5-22-8(3)16)6-24(19,20)13-11(21-4)12(17)15(10)13/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1
InChIKeyQKKGCNFIJGDYNH-WCQYABFASA-N
XLogP-0.63
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760231) is propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1C(=O)N2C(C(=O)OC(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12.
What is the InChIKey of propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QKKGCNFIJGDYNH-WCQYABFASA-N. The full InChI is InChI=1S/C14H19NO8S/c1-7(2)23-14(18)10-9(5-22-8(3)16)6-24(19,20)13-11(21-4)12(17)15(10)13/h7,11,13H,5-6H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 361.37 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).