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

C25H44O6Si — CID 134872928

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

ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate (PubChem CID 134872928) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
• PubChem CID: 134872928
• Molecular Formula: C25H44O6Si
• Molecular Weight: 468.71 g/mol
• Exact Mass: 468.29
• IUPAC Name: ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
• SMILES: CCCCC/C=C/[C@H](OC(C)=O)[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC
• InChI: InChI=1S/C25H44O6Si/c1-9-11-12-13-14-15-21(30-18(3)26)24-19(16-23(28)29-10-2)22(17-20(24)27)31-32(7,8)25(4,5)6/h14-15,19,21-22,24H,9-13,16-17H2,1-8H3/b15-14+/t19-,21-,22-,24+/m0/s1
• InChIKey: YHAZHLCALQJDSU-GPUPUSGMSA-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,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate?

The IUPAC name of ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate (CID 134872928) is ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate.

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

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

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

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

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

ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-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,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate is sourced from PubChem (CID 134872928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).