6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C24H35O8P — CID 123785892

About 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 123785892) has the molecular formula C24H35O8P and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 123785892
• Molecular Formula: C24H35O8P
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.21
• IUPAC Name: 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES: CCOP(=O)(CCCC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)OCC
• InChI: InChI=1S/C24H35O8P/c1-6-31-33(28,32-7-2)14-8-9-18(25)12-10-16(3)11-13-19-22(26)21-20(15-30-24(21)27)17(4)23(19)29-5/h11,26H,6-10,12-15H2,1-5H3/b16-11+
• InChIKey: JRUGGEPTPXJOHU-LFIBNONCSA-N
• XLogP: 5.26
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 123785892) is 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is CCOP(=O)(CCCC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)OCC.

What is the InChIKey of 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is JRUGGEPTPXJOHU-LFIBNONCSA-N. The full InChI is InChI=1S/C24H35O8P/c1-6-31-33(28,32-7-2)14-8-9-18(25)12-10-16(3)11-13-19-22(26)21-20(15-30-24(21)27)17(4)23(19)29-5/h11,26H,6-10,12-15H2,1-5H3/b16-11+.

What are the key properties of 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?

6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 482.51 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123785892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).