methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate

C21H25NO7 — CID 134838490

About methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate

methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (PubChem CID 134838490) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
• PubChem CID: 134838490
• Molecular Formula: C21H25NO7
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.16
• IUPAC Name: methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
• SMILES: C=C[C@H]1C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)[C@@H](C(=O)OC)[C@]2(CC(=O)OC)O1
• InChI: InChI=1S/C21H25NO7/c1-5-14-10-16-19(24)22(12-13-6-8-15(26-2)9-7-13)18(20(25)28-4)21(16,29-14)11-17(23)27-3/h5-9,14,16,18H,1,10-12H2,2-4H3/t14-,16+,18-,21+/m0/s1
• InChIKey: XWMSXSJFDTVQOI-DJXDEVDJSA-N
• XLogP: 1.47
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?

The IUPAC name of methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate (CID 134838490) is methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate.

What is the SMILES notation for methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?

The canonical SMILES for methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is C=C[C@H]1C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)[C@@H](C(=O)OC)[C@]2(CC(=O)OC)O1.

What is the InChIKey of methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?

The InChIKey is XWMSXSJFDTVQOI-DJXDEVDJSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-14-10-16-19(24)22(12-13-6-8-15(26-2)9-7-13)18(20(25)28-4)21(16,29-14)11-17(23)27-3/h5-9,14,16,18H,1,10-12H2,2-4H3/t14-,16+,18-,21+/m0/s1.

What are the key properties of methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate?

methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3aS,6R,6aR)-2-ethenyl-6a-(2-methoxy-2-oxoethyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-2,3,3a,6-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 134838490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).