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

C26H23NO8S — CID 122692361

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

(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 122692361) has the molecular formula C26H23NO8S and a molecular weight of 509.54 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 122692361
• Molecular Formula: C26H23NO8S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.11
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(COc3ccc4ccc(=O)oc4c3)CS[C@@H]3[C@@H](OC)C(=O)N23)cc1
• InChI: InChI=1S/C26H23NO8S/c1-31-18-7-3-15(4-8-18)12-34-26(30)22-17(14-36-25-23(32-2)24(29)27(22)25)13-33-19-9-5-16-6-10-21(28)35-20(16)11-19/h3-11,23,25H,12-14H2,1-2H3/t23-,25+/m0/s1
• InChIKey: USKQKYPQVXKZDF-UKILVPOCSA-N
• XLogP: 3.11
• TPSA: 104.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 122692361) is (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(COc3ccc4ccc(=O)oc4c3)CS[C@@H]3[C@@H](OC)C(=O)N23)cc1.

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

The InChIKey is USKQKYPQVXKZDF-UKILVPOCSA-N. The full InChI is InChI=1S/C26H23NO8S/c1-31-18-7-3-15(4-8-18)12-34-26(30)22-17(14-36-25-23(32-2)24(29)27(22)25)13-33-19-9-5-16-6-10-21(28)35-20(16)11-19/h3-11,23,25H,12-14H2,1-2H3/t23-,25+/m0/s1.

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

(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 122692361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).