1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

C19H30F6O3Si — CID 134919055

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (PubChem CID 134919055) has the molecular formula C19H30F6O3Si and a molecular weight of 448.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
• PubChem CID: 134919055
• Molecular Formula: C19H30F6O3Si
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.19
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCCC[C@@]1(C)C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H30F6O3Si/c1-15(2,3)29(5,6)28-17-10-8-7-9-16(17,4)11-12(17)13(26)27-14(18(20,21)22)19(23,24)25/h12,14H,7-11H2,1-6H3/t12-,16+,17+/m1/s1
• InChIKey: KEOOARUWUOZHJF-DQYPLSBCSA-N
• XLogP: 6.38
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	6.38
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,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (CID 134919055) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCC[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,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?

The InChIKey is KEOOARUWUOZHJF-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H30F6O3Si/c1-15(2,3)29(5,6)28-17-10-8-7-9-16(17,4)11-12(17)13(26)27-14(18(20,21)22)19(23,24)25/h12,14H,7-11H2,1-6H3/t12-,16+,17+/m1/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 6.38, 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,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 134919055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).