acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid

C39H61NO16P2Si — CID 162058472

About acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid

acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid (PubChem CID 162058472) has the molecular formula C39H61NO16P2Si and a molecular weight of 889.94 g/mol. Its IUPAC name is acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid.

Molecular Properties

• Compound Name: acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid
• PubChem CID: 162058472
• Molecular Formula: C39H61NO16P2Si
• Molecular Weight: 889.94 g/mol
• Exact Mass: 889.32
• IUPAC Name: acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid
• SMILES: CC#N.COc1c(C)c2c(c(O)c1CCOCP(=O)(O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCOCP(=O)(OC(C)C)OC(C)C)C(=O)OC2
• InChI: InChI=1S/C24H41O8PSi.C13H17O8P.C2H3N/c1-16(2)31-33(26,32-17(3)4)15-28-11-10-19-22(27-6)18(5)20-14-30-24(25)21(20)23(19)29-12-13-34(7,8)9;1-7-9-5-21-13(15)10(9)11(14)8(12(7)19-2)3-4-20-6-22(16,17)18;1-2-3/h16-17H,10-15H2,1-9H3;14H,3-6H2,1-2H3,(H2,16,17,18);1H3
• InChIKey: YZMRDEHJZUFJSC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 235.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.94
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid?

The IUPAC name of acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid (CID 162058472) is acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid.

What is the SMILES notation for acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid?

The canonical SMILES for acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid is CC#N.COc1c(C)c2c(c(O)c1CCOCP(=O)(O)O)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCOCP(=O)(OC(C)C)OC(C)C)C(=O)OC2.

What is the InChIKey of acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid?

The InChIKey is YZMRDEHJZUFJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41O8PSi.C13H17O8P.C2H3N/c1-16(2)31-33(26,32-17(3)4)15-28-11-10-19-22(27-6)18(5)20-14-30-24(25)21(20)23(19)29-12-13-34(7,8)9;1-7-9-5-21-13(15)10(9)11(14)8(12(7)19-2)3-4-20-6-22(16,17)18;1-2-3/h16-17H,10-15H2,1-9H3;14H,3-6H2,1-2H3,(H2,16,17,18);1H3.

What are the key properties of acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid?

acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid has a molecular weight of 889.94 g/mol, XLogP of 7.55, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 162058472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).