ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C24H42O4Si — CID 11683249

About ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate

ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11683249) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate
• PubChem CID: 11683249
• Molecular Formula: C24H42O4Si
• Molecular Weight: 422.68 g/mol
• Exact Mass: 422.29
• IUPAC Name: ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C(C)=C[C@H]2C(=O)[C@@H](C)CC[C@@H]21
• InChI: InChI=1S/C24H42O4Si/c1-10-27-22(26)24(7)19(13-14-28-29(8,9)23(4,5)6)17(3)15-18-20(24)12-11-16(2)21(18)25/h15-16,18-20H,10-14H2,1-9H3/t16-,18+,19-,20-,24-/m0/s1
• InChIKey: AMFKFQOYQTZUTL-ZGXSGVJPSA-N
• XLogP: 5.78
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The IUPAC name of ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11683249) is ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

What is the SMILES notation for ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The canonical SMILES for ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate is CCOC(=O)[C@@]1(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C(C)=C[C@H]2C(=O)[C@@H](C)CC[C@@H]21.

What is the InChIKey of ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

The InChIKey is AMFKFQOYQTZUTL-ZGXSGVJPSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-10-27-22(26)24(7)19(13-14-28-29(8,9)23(4,5)6)17(3)15-18-20(24)12-11-16(2)21(18)25/h15-16,18-20H,10-14H2,1-9H3/t16-,18+,19-,20-,24-/m0/s1.

What are the key properties of ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate?

ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 422.68 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2S,4aR,6S,8aS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3,6-trimethyl-5-oxo-2,4a,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11683249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).