1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate

C23H19ClO6 — CID 102440856

About 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate

1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate (PubChem CID 102440856) has the molecular formula C23H19ClO6 and a molecular weight of 426.85 g/mol. Its IUPAC name is 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate
• PubChem CID: 102440856
• Molecular Formula: C23H19ClO6
• Molecular Weight: 426.85 g/mol
• Exact Mass: 426.09
• IUPAC Name: 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C[C@@]12C(=O)Oc1ccccc12
• InChI: InChI=1S/C23H19ClO6/c1-3-29-21(26)19-18(13-8-10-14(24)11-9-13)15(20(25)28-2)12-23(19)16-6-4-5-7-17(16)30-22(23)27/h4-12,18-19H,3H2,1-2H3/t18-,19-,23-/m0/s1
• InChIKey: OCMHKJJRAUTUKW-YDHSSHFGSA-N
• XLogP: 3.57
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.85
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate?

The IUPAC name of 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate (CID 102440856) is 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate.

What is the SMILES notation for 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate?

The canonical SMILES for 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C[C@@]12C(=O)Oc1ccccc12.

What is the InChIKey of 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate?

The InChIKey is OCMHKJJRAUTUKW-YDHSSHFGSA-N. The full InChI is InChI=1S/C23H19ClO6/c1-3-29-21(26)19-18(13-8-10-14(24)11-9-13)15(20(25)28-2)12-23(19)16-6-4-5-7-17(16)30-22(23)27/h4-12,18-19H,3H2,1-2H3/t18-,19-,23-/m0/s1.

What are the key properties of 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate?

1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate has a molecular weight of 426.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-ethyl 3-O'-methyl (1'R,2'S,3R)-2'-(4-chlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopent-3-ene]-1',3'-dicarboxylate is sourced from PubChem (CID 102440856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).