1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

C20H32F6O3Si — CID 134918929

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 134918929) has the molecular formula C20H32F6O3Si and a molecular weight of 462.55 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
• PubChem CID: 134918929
• Molecular Formula: C20H32F6O3Si
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-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)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H32F6O3Si/c1-16(2,3)30(5,6)29-18-11-9-7-8-10-17(18,4)12-13(18)14(27)28-15(19(21,22)23)20(24,25)26/h13,15H,7-12H2,1-6H3/t13-,17+,18+/m1/s1
• InChIKey: DWPAHZCMJCIERA-BVGQSLNGSA-N
• XLogP: 6.77
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.77
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 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (CID 134918929) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-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)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The InChIKey is DWPAHZCMJCIERA-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H32F6O3Si/c1-16(2,3)30(5,6)29-18-11-9-7-8-10-17(18,4)12-13(18)14(27)28-15(19(21,22)23)20(24,25)26/h13,15H,7-12H2,1-6H3/t13-,17+,18+/m1/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 134918929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).