ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C21H36O3Si — CID 11760284

About ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11760284) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
• PubChem CID: 11760284
• Molecular Formula: C21H36O3Si
• Molecular Weight: 364.60 g/mol
• Exact Mass: 364.24
• IUPAC Name: ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
• SMILES: C=C1CC(O[Si](C)(C)C(C)(C)C)=C2CCCC[C@@H]2[C@@]1(C)C(=O)OCC
• InChI: InChI=1S/C21H36O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h17H,2,9-14H2,1,3-8H3/t17-,21-/m0/s1
• InChIKey: REOUAGPJVAPLTO-UWJYYQICSA-N
• XLogP: 5.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The IUPAC name of ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11760284) is ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The canonical SMILES for ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is C=C1CC(O[Si](C)(C)C(C)(C)C)=C2CCCC[C@@H]2[C@@]1(C)C(=O)OCC.

What is the InChIKey of ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The InChIKey is REOUAGPJVAPLTO-UWJYYQICSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-9-23-19(22)21(6)15(2)14-18(16-12-10-11-13-17(16)21)24-25(7,8)20(3,4)5/h17H,2,9-14H2,1,3-8H3/t17-,21-/m0/s1.

What are the key properties of ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 364.60 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11760284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).