(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H26N2O6S — CID 57203395

About (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57203395) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57203395
• Molecular Formula: C21H26N2O6S
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.15
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC[C@H]1CC[C@@H](C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](N)[C@H]3SC2)O1
• InChI: InChI=1S/C21H26N2O6S/c1-26-10-14-7-8-16(29-14)15-11-30-20-17(22)19(24)23(20)18(15)21(25)28-9-12-3-5-13(27-2)6-4-12/h3-6,14,16-17,20H,7-11,22H2,1-2H3/t14-,16+,17-,20-/m1/s1
• InChIKey: IEOPSMXCJYUREA-XNWPKKHHSA-N
• XLogP: 1.43
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57203395) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC[C@H]1CC[C@@H](C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](N)[C@H]3SC2)O1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IEOPSMXCJYUREA-XNWPKKHHSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-26-10-14-7-8-16(29-14)15-11-30-20-17(22)19(24)23(20)18(15)21(25)28-9-12-3-5-13(27-2)6-4-12/h3-6,14,16-17,20H,7-11,22H2,1-2H3/t14-,16+,17-,20-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57203395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).