(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol

C22H37F3O2Si2 — CID 10623277

About (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol

(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol (PubChem CID 10623277) has the molecular formula C22H37F3O2Si2 and a molecular weight of 446.70 g/mol. Its IUPAC name is (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol
• PubChem CID: 10623277
• Molecular Formula: C22H37F3O2Si2
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.23
• IUPAC Name: (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CCC[C@@](O)(C#C[Si](C)(C)C)[C@@]2(C(F)(F)F)CC1
• InChI: InChI=1S/C22H37F3O2Si2/c1-19(2,3)29(7,8)27-18-11-13-21(22(23,24)25)17(16-18)10-9-12-20(21,26)14-15-28(4,5)6/h16,18,26H,9-13H2,1-8H3/t18-,20+,21+/m0/s1
• InChIKey: QJCJHUHCAULNOY-CEWLAPEOSA-N
• XLogP: 6.44
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol?

The IUPAC name of (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol (CID 10623277) is (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol.

What is the SMILES notation for (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol?

The canonical SMILES for (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C=C2CCC[C@@](O)(C#C[Si](C)(C)C)[C@@]2(C(F)(F)F)CC1.

What is the InChIKey of (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol?

The InChIKey is QJCJHUHCAULNOY-CEWLAPEOSA-N. The full InChI is InChI=1S/C22H37F3O2Si2/c1-19(2,3)29(7,8)27-18-11-13-21(22(23,24)25)17(16-18)10-9-12-20(21,26)14-15-28(4,5)6/h16,18,26H,9-13H2,1-8H3/t18-,20+,21+/m0/s1.

What are the key properties of (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol?

(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol has a molecular weight of 446.70 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,6,7,8-hexahydronaphthalen-1-ol is sourced from PubChem (CID 10623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).