trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate

C28H56O5Si3 — CID 91746944

About trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate

trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate (PubChem CID 91746944) has the molecular formula C28H56O5Si3 and a molecular weight of 557.01 g/mol. Its IUPAC name is trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate.

Molecular Properties

• Compound Name: trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate
• PubChem CID: 91746944
• Molecular Formula: C28H56O5Si3
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.34
• IUPAC Name: trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C28H56O5Si3/c1-11-12-14-17-23(31-34(2,3)4)20-21-25-24(26(29)22-27(25)32-35(5,6)7)18-15-13-16-19-28(30)33-36(8,9)10/h20-21,23-25,27H,11-19,22H2,1-10H3/b21-20+/t23-,24+,25+,27+/m0/s1
• InChIKey: VBQDMCGKBZZHBY-OUIXWIHDSA-N
• XLogP: 8.10
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	8.10
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 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate?

The IUPAC name of trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate (CID 91746944) is trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate.

What is the SMILES notation for trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate?

The canonical SMILES for trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate is CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)CC(=O)[C@@H]1CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate?

The InChIKey is VBQDMCGKBZZHBY-OUIXWIHDSA-N. The full InChI is InChI=1S/C28H56O5Si3/c1-11-12-14-17-23(31-34(2,3)4)20-21-25-24(26(29)22-27(25)32-35(5,6)7)18-15-13-16-19-28(30)33-36(8,9)10/h20-21,23-25,27H,11-19,22H2,1-10H3/b21-20+/t23-,24+,25+,27+/m0/s1.

What are the key properties of trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate?

trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate has a molecular weight of 557.01 g/mol, XLogP of 8.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 6-[(1R,2R,3R)-5-oxo-3-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hexanoate is sourced from PubChem (CID 91746944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).