10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C24H35O9PSi — CID 20798814

About 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 20798814) has the molecular formula C24H35O9PSi and a molecular weight of 526.60 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

• Compound Name: 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• PubChem CID: 20798814
• Molecular Formula: C24H35O9PSi
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.18
• IUPAC Name: 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• SMILES: CCCOC(=O)C1C2C(=O)CC(c3ccc(OP(=O)(OC)OC)cc32)C1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C24H35O9PSi/c1-7-10-31-24(27)22-20-17-13-15(33-34(28,29-2)30-3)8-9-16(17)18(14-19(20)25)21(22)23(26)32-11-12-35(4,5)6/h8-9,13,18,20-22H,7,10-12,14H2,1-6H3
• InChIKey: WQQKZAADVXMXAG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 20798814) is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

What is the SMILES notation for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The canonical SMILES for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C2C(=O)CC(c3ccc(OP(=O)(OC)OC)cc32)C1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

The InChIKey is WQQKZAADVXMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O9PSi/c1-7-10-31-24(27)22-20-17-13-15(33-34(28,29-2)30-3)8-9-16(17)18(14-19(20)25)21(22)23(26)32-11-12-35(4,5)6/h8-9,13,18,20-22H,7,10-12,14H2,1-6H3.

What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 526.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-dimethoxyphosphoryloxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 20798814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).