methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate

C22H23F6O9P — CID 88885069

About methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate

methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate (PubChem CID 88885069) has the molecular formula C22H23F6O9P and a molecular weight of 576.38 g/mol. Its IUPAC name is methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate
• PubChem CID: 88885069
• Molecular Formula: C22H23F6O9P
• Molecular Weight: 576.38 g/mol
• Exact Mass: 576.10
• IUPAC Name: methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate
• SMILES: COC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)P(=O)(OCC(F)(F)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C22H23F6O9P/c1-10(5-6-12-16(29)15-13(8-36-19(15)31)11(2)17(12)34-3)7-14(18(30)35-4)38(33,20(32)22(26,27)28)37-9-21(23,24)25/h5,14,29H,6-9H2,1-4H3/b10-5+
• InChIKey: LOTAEBBXTQNLEH-BJMVGYQFSA-N
• XLogP: 4.75
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.38
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate?

The IUPAC name of methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate (CID 88885069) is methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate.

What is the SMILES notation for methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate?

The canonical SMILES for methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate is COC(=O)C(C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)P(=O)(OCC(F)(F)F)C(=O)C(F)(F)F.

What is the InChIKey of methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate?

The InChIKey is LOTAEBBXTQNLEH-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H23F6O9P/c1-10(5-6-12-16(29)15-13(8-36-19(15)31)11(2)17(12)34-3)7-14(18(30)35-4)38(33,20(32)22(26,27)28)37-9-21(23,24)25/h5,14,29H,6-9H2,1-4H3/b10-5+.

What are the key properties of methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate?

methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate has a molecular weight of 576.38 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethoxy)phosphoryl]hex-4-enoate is sourced from PubChem (CID 88885069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).