ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate

C25H44O6Si — CID 134916315

About ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate

ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate (PubChem CID 134916315) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
• PubChem CID: 134916315
• Molecular Formula: C25H44O6Si
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.29
• IUPAC Name: ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC)OC(C)=O
• InChI: InChI=1S/C25H44O6Si/c1-9-11-12-13-19(30-18(3)26)14-15-20-21(16-24(28)29-10-2)23(17-22(20)27)31-32(7,8)25(4,5)6/h14-15,19-21,23H,9-13,16-17H2,1-8H3/b15-14+/t19-,20+,21+,23-/m0/s1
• InChIKey: WSXZVCLKJIYIFY-XMNZAAHZSA-N
• XLogP: 5.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate?

The IUPAC name of ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate (CID 134916315) is ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate.

What is the SMILES notation for ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate?

The canonical SMILES for ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate is CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC)OC(C)=O.

What is the InChIKey of ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate?

The InChIKey is WSXZVCLKJIYIFY-XMNZAAHZSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-9-11-12-13-19(30-18(3)26)14-15-20-21(16-24(28)29-10-2)23(17-22(20)27)31-32(7,8)25(4,5)6/h14-15,19-21,23H,9-13,16-17H2,1-8H3/b15-14+/t19-,20+,21+,23-/m0/s1.

What are the key properties of ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate?

ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate has a molecular weight of 468.71 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,2R,5S)-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate is sourced from PubChem (CID 134916315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).