6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C32H39O7PSi — CID 57459871

About 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 57459871) has the molecular formula C32H39O7PSi and a molecular weight of 594.72 g/mol. Its IUPAC name is 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
• PubChem CID: 57459871
• Molecular Formula: C32H39O7PSi
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.22
• IUPAC Name: 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
• SMILES: COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC2
• InChI: InChI=1S/C32H39O7PSi/c1-23(22-40(34,38-25-13-9-7-10-14-25)39-26-15-11-8-12-16-26)17-18-27-30(35-3)24(2)28-21-37-32(33)29(28)31(27)36-19-20-41(4,5)6/h7-17H,18-22H2,1-6H3/b23-17+
• InChIKey: WOCLDLGMITYFHC-HAVVHWLPSA-N
• XLogP: 8.23
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The IUPAC name of 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 57459871) is 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC2.

What is the InChIKey of 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The InChIKey is WOCLDLGMITYFHC-HAVVHWLPSA-N. The full InChI is InChI=1S/C32H39O7PSi/c1-23(22-40(34,38-25-13-9-7-10-14-25)39-26-15-11-8-12-16-26)17-18-27-30(35-3)24(2)28-21-37-32(33)29(28)31(27)36-19-20-41(4,5)6/h7-17H,18-22H2,1-6H3/b23-17+.

What are the key properties of 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 594.72 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 57459871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).