[5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium

C27H39O9PSi — CID 142774471

About [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium

[5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium (PubChem CID 142774471) has the molecular formula C27H39O9PSi and a molecular weight of 566.66 g/mol. Its IUPAC name is [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium.

Molecular Properties

• Compound Name: [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium
• PubChem CID: 142774471
• Molecular Formula: C27H39O9PSi
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium
• SMILES: COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CC=CC=[P+]([O-])OCO)C(=O)O)C(=O)OC2
• InChI: InChI=1S/C27H39O9PSi/c1-18(15-20(26(29)30)9-7-8-13-37(32)36-17-28)10-11-21-24(33-3)19(2)22-16-35-27(31)23(22)25(21)34-12-14-38(4,5)6/h7-8,10,13,20,28H,9,11-12,14-17H2,1-6H3,(H,29,30)
• InChIKey: BBECKVJFLQFFPE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium?

The IUPAC name of [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium (CID 142774471) is [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium.

What is the SMILES notation for [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium?

The canonical SMILES for [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CC(CC=CC=[P+]([O-])OCO)C(=O)O)C(=O)OC2.

What is the InChIKey of [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium?

The InChIKey is BBECKVJFLQFFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O9PSi/c1-18(15-20(26(29)30)9-7-8-13-37(32)36-17-28)10-11-21-24(33-3)19(2)22-16-35-27(31)23(22)25(21)34-12-14-38(4,5)6/h7-8,10,13,20,28H,9,11-12,14-17H2,1-6H3,(H,29,30).

What are the key properties of [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium?

[5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium has a molecular weight of 566.66 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-carboxy-9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methylnona-2,7-dienylidene]-(hydroxymethoxy)-oxidophosphanium is sourced from PubChem (CID 142774471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).