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

C29H56O5Si2 — CID 101131247

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

ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate (PubChem CID 101131247) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
• PubChem CID: 101131247
• Molecular Formula: C29H56O5Si2
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.37
• IUPAC Name: ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate
• SMILES: CCCCC/C=C/[C@H](O[Si](CC)(CC)CC)[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)OCC
• InChI: InChI=1S/C29H56O5Si2/c1-11-16-17-18-19-20-25(34-36(13-3,14-4)15-5)28-23(21-27(31)32-12-2)26(22-24(28)30)33-35(9,10)29(6,7)8/h19-20,23,25-26,28H,11-18,21-22H2,1-10H3/b20-19+/t23-,25-,26-,28+/m0/s1
• InChIKey: GZSRVUQPYSUURA-UGIHVARGSA-N
• XLogP: 8.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate?

The IUPAC name of ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate (CID 101131247) is ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate.

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

The canonical SMILES for ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate is CCCCC/C=C/[C@H](O[Si](CC)(CC)CC)[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)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate?

The InChIKey is GZSRVUQPYSUURA-UGIHVARGSA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-11-16-17-18-19-20-25(34-36(13-3,14-4)15-5)28-23(21-27(31)32-12-2)26(22-24(28)30)33-35(9,10)29(6,7)8/h19-20,23,25-26,28H,11-18,21-22H2,1-10H3/b20-19+/t23-,25-,26-,28+/m0/s1.

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

ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate has a molecular weight of 540.93 g/mol, XLogP of 8.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-[(E,1S)-1-triethylsilyloxyoct-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 101131247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).