1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate

C21H34F6O3Si — CID 134918586

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate (PubChem CID 134918586) has the molecular formula C21H34F6O3Si and a molecular weight of 476.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
• PubChem CID: 134918586
• Molecular Formula: C21H34F6O3Si
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.22
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCCCCC[C@@]1(C)C[C@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H34F6O3Si/c1-17(2,3)31(5,6)30-19-12-10-8-7-9-11-18(19,4)13-14(19)15(28)29-16(20(22,23)24)21(25,26)27/h14,16H,7-13H2,1-6H3/t14-,18-,19-/m0/s1
• InChIKey: HZWFUCWEHIBYSY-JVPBZIDWSA-N
• XLogP: 7.16
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	7.16
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,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate (CID 134918586) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCCCC[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,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate?

The InChIKey is HZWFUCWEHIBYSY-JVPBZIDWSA-N. The full InChI is InChI=1S/C21H34F6O3Si/c1-17(2,3)31(5,6)30-19-12-10-8-7-9-11-18(19,4)13-14(19)15(28)29-16(20(22,23)24)21(25,26)27/h14,16H,7-13H2,1-6H3/t14-,18-,19-/m0/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 7.16, 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,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate is sourced from PubChem (CID 134918586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).