2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

C19H33F3O3Si — CID 101441847

About 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 101441847) has the molecular formula C19H33F3O3Si and a molecular weight of 394.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
• PubChem CID: 101441847
• Molecular Formula: C19H33F3O3Si
• Molecular Weight: 394.55 g/mol
• Exact Mass: 394.22
• IUPAC Name: 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@@]1(C)C[C@H]2C(=O)OCC(F)(F)F
• InChI: InChI=1S/C19H33F3O3Si/c1-16(2,3)26(5,6)25-18-11-9-7-8-10-17(18,4)12-14(18)15(23)24-13-19(20,21)22/h14H,7-13H2,1-6H3/t14-,17-,18-/m0/s1
• InChIKey: OCJIUOVHCDQFST-WBAXXEDZSA-N
• XLogP: 5.84
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (CID 101441847) is 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@@]1(C)C[C@H]2C(=O)OCC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The InChIKey is OCJIUOVHCDQFST-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H33F3O3Si/c1-16(2,3)26(5,6)25-18-11-9-7-8-10-17(18,4)12-14(18)15(23)24-13-19(20,21)22/h14H,7-13H2,1-6H3/t14-,17-,18-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 394.55 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 101441847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).