trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one

C26H50O3Si2 — CID 142487363

About trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one

trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one (PubChem CID 142487363) has the molecular formula C26H50O3Si2 and a molecular weight of 466.86 g/mol. Its IUPAC name is trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one
• PubChem CID: 142487363
• Molecular Formula: C26H50O3Si2
• Molecular Weight: 466.86 g/mol
• Exact Mass: 466.33
• IUPAC Name: trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one
• SMILES: C=C1C(=O)C[C@@H](O[Si](CC)(CC)CC)[C@H]1/C=C/[C@H](CCCCC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C26H50O3Si2/c1-9-16-17-18-23(28-30(10-2,11-3)12-4)19-20-24-22(8)25(27)21-26(24)29-31(13-5,14-6)15-7/h19-20,23-24,26H,8-18,21H2,1-7H3/b20-19+/t23-,24-,26+/m0/s1
• InChIKey: IYZLVHNXWSPYJG-DIIDMTGESA-N
• XLogP: 8.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.86
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one?

The IUPAC name of trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one (CID 142487363) is trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one.

What is the SMILES notation for trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one?

The canonical SMILES for trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](CC)(CC)CC)[C@H]1/C=C/[C@H](CCCCC)O[Si](CC)(CC)CC.

What is the InChIKey of trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one?

The InChIKey is IYZLVHNXWSPYJG-DIIDMTGESA-N. The full InChI is InChI=1S/C26H50O3Si2/c1-9-16-17-18-23(28-30(10-2,11-3)12-4)19-20-24-22(8)25(27)21-26(24)29-31(13-5,14-6)15-7/h19-20,23-24,26H,8-18,21H2,1-7H3/b20-19+/t23-,24-,26+/m0/s1.

What are the key properties of trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one?

trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 466.86 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3S,4R)-2-methylidene-4-triethylsilyloxy-3-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 142487363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).