(2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H9NO9S-2 — CID 91931140

About (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91931140) has the molecular formula C11H9NO9S-2 and a molecular weight of 331.26 g/mol. Its IUPAC name is (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 91931140
• Molecular Formula: C11H9NO9S-2
• Molecular Weight: 331.26 g/mol
• Exact Mass: 331.00
• IUPAC Name: (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@]1(COC=O)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O
• InChI: InChI=1S/C11H11NO9S/c1-11(3-21-4-13)7(10(17)18)12-8(16)5(2-6(14)15)9(12)22(11,19)20/h2,4,7,9H,3H2,1H3,(H,14,15)(H,17,18)/p-2/b5-2-/t7-,9?,11-/m0/s1
• InChIKey: IZCVSQGCGANHMW-PNPFSWGZSA-L
• XLogP: -4.69
• TPSA: 161.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.26
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91931140) is (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(COC=O)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.

What is the InChIKey of (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is IZCVSQGCGANHMW-PNPFSWGZSA-L. The full InChI is InChI=1S/C11H11NO9S/c1-11(3-21-4-13)7(10(17)18)12-8(16)5(2-6(14)15)9(12)22(11,19)20/h2,4,7,9H,3H2,1H3,(H,14,15)(H,17,18)/p-2/b5-2-/t7-,9?,11-/m0/s1.

What are the key properties of (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 331.26 g/mol, XLogP of -4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6Z)-6-(carboxylatomethylidene)-3-(formyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).