(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one

C26H41F3O3Si — CID 140749999

About (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (PubChem CID 140749999) has the molecular formula C26H41F3O3Si and a molecular weight of 486.69 g/mol. Its IUPAC name is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
• PubChem CID: 140749999
• Molecular Formula: C26H41F3O3Si
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.28
• IUPAC Name: (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO
• InChI: InChI=1S/C26H41F3O3Si/c1-25(2,3)33(4,5)32-22(14-10-11-19-26(27,28)29)16-17-23-21(15-18-24(23)31)13-9-7-6-8-12-20-30/h7,9-11,15,17-18,21-22,30H,6,8,12-14,16,19-20H2,1-5H3/b9-7-,11-10-,23-17+/t21-,22-/m0/s1
• InChIKey: VETSDPQJFOICPX-ZWSLKDTJSA-N
• XLogP: 7.46
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
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 (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?

The IUPAC name of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (CID 140749999) is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one.

What is the SMILES notation for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?

The canonical SMILES for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO.

What is the InChIKey of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?

The InChIKey is VETSDPQJFOICPX-ZWSLKDTJSA-N. The full InChI is InChI=1S/C26H41F3O3Si/c1-25(2,3)33(4,5)32-22(14-10-11-19-26(27,28)29)16-17-23-21(15-18-24(23)31)13-9-7-6-8-12-20-30/h7,9-11,15,17-18,21-22,30H,6,8,12-14,16,19-20H2,1-5H3/b9-7-,11-10-,23-17+/t21-,22-/m0/s1.

What are the key properties of (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one has a molecular weight of 486.69 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 140749999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).