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

C26H44O3Si — CID 138963804

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

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (PubChem CID 138963804) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
• PubChem CID: 138963804
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
• SMILES: CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H44O3Si/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27/h8,10,12-13,17,19-20,22-23,27H,7,9,11,14-16,18,21H2,1-6H3/b12-8-,13-10-,24-19+/t22-,23-/m0/s1
• InChIKey: PCNHKPFUFUAITB-MMGSGZORSA-N
• XLogP: 6.91
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	6.91
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]oxyoct-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]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (CID 138963804) is (4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-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]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is PCNHKPFUFUAITB-MMGSGZORSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27/h8,10,12-13,17,19-20,22-23,27H,7,9,11,14-16,18,21H2,1-6H3/b12-8-,13-10-,24-19+/t22-,23-/m0/s1.

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

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one has a molecular weight of 432.72 g/mol, XLogP of 6.91, 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]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 138963804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).