1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate

C18H28F6O3Si — CID 134918928

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 134918928) has the molecular formula C18H28F6O3Si and a molecular weight of 434.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
• PubChem CID: 134918928
• Molecular Formula: C18H28F6O3Si
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.17
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCC[C@@]1(C)C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H28F6O3Si/c1-14(2,3)28(5,6)27-16-9-7-8-15(16,4)10-11(16)12(25)26-13(17(19,20)21)18(22,23)24/h11,13H,7-10H2,1-6H3/t11-,15+,16+/m1/s1
• InChIKey: HODUBEUDPJUBLO-RLCCDNCMSA-N
• XLogP: 5.99
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	5.99
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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate (CID 134918928) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCC[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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?

The InChIKey is HODUBEUDPJUBLO-RLCCDNCMSA-N. The full InChI is InChI=1S/C18H28F6O3Si/c1-14(2,3)28(5,6)27-16-9-7-8-15(16,4)10-11(16)12(25)26-13(17(19,20)21)18(22,23)24/h11,13H,7-10H2,1-6H3/t11-,15+,16+/m1/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 5.99, 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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 134918928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).