methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C22H27F3O10S — CID 10840171

About methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 10840171) has the molecular formula C22H27F3O10S and a molecular weight of 540.51 g/mol. Its IUPAC name is methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 10840171
• Molecular Formula: C22H27F3O10S
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.13
• IUPAC Name: methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COCCOCOc1c(C/C=C(\C)CCC(=O)OC)c(OS(=O)(=O)C(F)(F)F)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C22H27F3O10S/c1-13(6-8-17(26)31-4)5-7-15-19(35-36(28,29)22(23,24)25)14(2)16-11-33-21(27)18(16)20(15)34-12-32-10-9-30-3/h5H,6-12H2,1-4H3/b13-5+
• InChIKey: NSVBGKSLZXUHCG-WLRTZDKTSA-N
• XLogP: 3.34
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 10840171) is methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

What is the SMILES notation for methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COCCOCOc1c(C/C=C(\C)CCC(=O)OC)c(OS(=O)(=O)C(F)(F)F)c(C)c2c1C(=O)OC2.

What is the InChIKey of methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The InChIKey is NSVBGKSLZXUHCG-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H27F3O10S/c1-13(6-8-17(26)31-4)5-7-15-19(35-36(28,29)22(23,24)25)14(2)16-11-33-21(27)18(16)20(15)34-12-32-10-9-30-3/h5H,6-12H2,1-4H3/b13-5+.

What are the key properties of methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 540.51 g/mol, XLogP of 3.34, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 10840171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).