trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

C29H58O5Si3 — CID 102116971

About trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate

trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (PubChem CID 102116971) has the molecular formula C29H58O5Si3 and a molecular weight of 571.04 g/mol. Its IUPAC name is trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
• PubChem CID: 102116971
• Molecular Formula: C29H58O5Si3
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.36
• IUPAC Name: trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H](CCCCCCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C29H58O5Si3/c1-11-12-15-18-24(32-35(2,3)4)21-22-26-25(27(30)23-28(26)33-36(5,6)7)19-16-13-14-17-20-29(31)34-37(8,9)10/h21-22,24-26,28H,11-20,23H2,1-10H3/b22-21+/t24-,25-,26+,28+/m0/s1
• InChIKey: VGJFFXDXFMPCDW-DSWMYNOBSA-N
• XLogP: 8.49
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	8.49
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 trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The IUPAC name of trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate (CID 102116971) is trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate.

What is the SMILES notation for trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The canonical SMILES for trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@H](CCCCCCC(=O)O[Si](C)(C)C)C(=O)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

The InChIKey is VGJFFXDXFMPCDW-DSWMYNOBSA-N. The full InChI is InChI=1S/C29H58O5Si3/c1-11-12-15-18-24(32-35(2,3)4)21-22-26-25(27(30)23-28(26)33-36(5,6)7)19-16-13-14-17-20-29(31)34-37(8,9)10/h21-22,24-26,28H,11-20,23H2,1-10H3/b22-21+/t24-,25-,26+,28+/m0/s1.

What are the key properties of trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate?

trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 571.04 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 7-[(1S,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 102116971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).