[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane

C24H44OSi2 — CID 155933466

About [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane

[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 155933466) has the molecular formula C24H44OSi2 and a molecular weight of 404.79 g/mol. Its IUPAC name is [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 155933466
• Molecular Formula: C24H44OSi2
• Molecular Weight: 404.79 g/mol
• Exact Mass: 404.29
• IUPAC Name: [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C=C(C#C[Si](C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C24H44OSi2/c1-22(2,3)27(10,11)25-21-14-16-24(6)18-19(15-17-26(7,8)9)12-13-20(24)23(21,4)5/h18,20-21H,12-14,16H2,1-11H3/t20-,21-,24+/m0/s1
• InChIKey: FUFLPUGRJFPZBE-AWRGLXIESA-N
• XLogP: 7.42
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 155933466) is [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C=C(C#C[Si](C)(C)C)CC[C@@H]12.

What is the InChIKey of [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is FUFLPUGRJFPZBE-AWRGLXIESA-N. The full InChI is InChI=1S/C24H44OSi2/c1-22(2,3)27(10,11)25-21-14-16-24(6)18-19(15-17-26(7,8)9)12-13-20(24)23(21,4)5/h18,20-21H,12-14,16H2,1-11H3/t20-,21-,24+/m0/s1.

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

[(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 404.79 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,8aR)-1,1,4a-trimethyl-6-(2-trimethylsilylethynyl)-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 155933466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).