trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate

C26H48O4Si2 — CID 21159433

IUPACtrimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O[Si](C)(C)C)C(=O)CC1)O[Si](C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-8-9-12-15-23(29-31(2,3)4)20-18-22-19-21-25(27)24(22)16-13-10-11-14-17-26(28)30-32(5,6)7/h18,20,23H,8-17,19,21H2,1-7H3/b20-18+/t23-/m0/s1
InChIKeyIUFSUDSDJVIXHR-TVNSMHFRSA-N
MW480.84 g/mol
LogP7.72
Rot. Bonds16

About trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate

trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate (PubChem CID 21159433) has the molecular formula C26H48O4Si2 and a molecular weight of 480.84 g/mol. Its IUPAC name is trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nametrimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
PubChem CID21159433
Molecular FormulaC26H48O4Si2
Molecular Weight480.84 g/mol
Exact Mass480.31
IUPAC Nametrimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILESCCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O[Si](C)(C)C)C(=O)CC1)O[Si](C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-8-9-12-15-23(29-31(2,3)4)20-18-22-19-21-25(27)24(22)16-13-10-11-14-17-26(28)30-32(5,6)7/h18,20,23H,8-17,19,21H2,1-7H3/b20-18+/t23-/m0/s1
InChIKeyIUFSUDSDJVIXHR-TVNSMHFRSA-N
XLogP7.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.84
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The IUPAC name of trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate (CID 21159433) is trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate.
What is the SMILES notation for trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The canonical SMILES for trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate is CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O[Si](C)(C)C)C(=O)CC1)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
The InChIKey is IUFSUDSDJVIXHR-TVNSMHFRSA-N. The full InChI is InChI=1S/C26H48O4Si2/c1-8-9-12-15-23(29-31(2,3)4)20-18-22-19-21-25(27)24(22)16-13-10-11-14-17-26(28)30-32(5,6)7/h18,20,23H,8-17,19,21H2,1-7H3/b20-18+/t23-/m0/s1.
What are the key properties of trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate?
trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate has a molecular weight of 480.84 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 21159433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).