diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate

C23H36F2O4Si — CID 101186862

About diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate

diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate (PubChem CID 101186862) has the molecular formula C23H36F2O4Si and a molecular weight of 442.62 g/mol. Its IUPAC name is diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
• PubChem CID: 101186862
• Molecular Formula: C23H36F2O4Si
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.24
• IUPAC Name: diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
• SMILES: CCOC(=O)C1(C(=O)OCC)CC2=CC(F)(F)C2=C([Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C23H36F2O4Si/c1-9-28-20(26)22(21(27)29-10-2)11-17-12-23(24,25)19(17)18(13-22)30(14(3)4,15(5)6)16(7)8/h12,14-16H,9-11,13H2,1-8H3
• InChIKey: XSPUXJZIGDKTSK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?

The IUPAC name of diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate (CID 101186862) is diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate.

What is the SMILES notation for diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?

The canonical SMILES for diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(F)(F)C2=C([Si](C(C)C)(C(C)C)C(C)C)C1.

What is the InChIKey of diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?

The InChIKey is XSPUXJZIGDKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O4Si/c1-9-28-20(26)22(21(27)29-10-2)11-17-12-23(24,25)19(17)18(13-22)30(14(3)4,15(5)6)16(7)8/h12,14-16H,9-11,13H2,1-8H3.

What are the key properties of diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate?

diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate has a molecular weight of 442.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 7,7-difluoro-5-tri(propan-2-yl)silylbicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate is sourced from PubChem (CID 101186862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).