ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate

C19H33FO3Si — CID 10546208

About ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate

ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate (PubChem CID 10546208) has the molecular formula C19H33FO3Si and a molecular weight of 356.55 g/mol. Its IUPAC name is ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate
• PubChem CID: 10546208
• Molecular Formula: C19H33FO3Si
• Molecular Weight: 356.55 g/mol
• Exact Mass: 356.22
• IUPAC Name: ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate
• SMILES: C=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CCF
• InChI: InChI=1S/C19H33FO3Si/c1-8-22-18(21)13-16-12-17(11-15(9-10-20)14(16)2)23-24(6,7)19(3,4)5/h13,15,17H,2,8-12H2,1,3-7H3/b16-13+/t15-,17-/m0/s1
• InChIKey: JHCVIJRJUGPPPQ-JQVFANFKSA-N
• XLogP: 5.19
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate (CID 10546208) is ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate is C=C1/C(=C/C(=O)OCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CCF.

What is the InChIKey of ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate?

The InChIKey is JHCVIJRJUGPPPQ-JQVFANFKSA-N. The full InChI is InChI=1S/C19H33FO3Si/c1-8-22-18(21)13-16-12-17(11-15(9-10-20)14(16)2)23-24(6,7)19(3,4)5/h13,15,17H,2,8-12H2,1,3-7H3/b16-13+/t15-,17-/m0/s1.

What are the key properties of ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate?

ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate has a molecular weight of 356.55 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 10546208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).