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

C29H35FO6Si — CID 20798798

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

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 20798798) has the molecular formula C29H35FO6Si and a molecular weight of 526.68 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• PubChem CID: 20798798
• Molecular Formula: C29H35FO6Si
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.22
• IUPAC Name: 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
• SMILES: CCCOC(=O)C1C2C(=O)CC(c3ccc(OCc4cccc(F)c4)cc32)C1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C29H35FO6Si/c1-5-11-34-29(33)27-25-22-15-20(36-17-18-7-6-8-19(30)14-18)9-10-21(22)23(16-24(25)31)26(27)28(32)35-12-13-37(2,3)4/h6-10,14-15,23,25-27H,5,11-13,16-17H2,1-4H3
• InChIKey: CNNBIVTZUZXXKD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 20798798) is 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)C1C2C(=O)CC(c3ccc(OCc4cccc(F)c4)cc32)C1C(=O)OCC[Si](C)(C)C.

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

The InChIKey is CNNBIVTZUZXXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FO6Si/c1-5-11-34-29(33)27-25-22-15-20(36-17-18-7-6-8-19(30)14-18)9-10-21(22)23(16-24(25)31)26(27)28(32)35-12-13-37(2,3)4/h6-10,14-15,23,25-27H,5,11-13,16-17H2,1-4H3.

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

10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) 4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 20798798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).