(4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one

C28H46O3Si — CID 140749947

About (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one

(4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one (PubChem CID 140749947) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one
• PubChem CID: 140749947
• Molecular Formula: C28H46O3Si
• Molecular Weight: 458.76 g/mol
• Exact Mass: 458.32
• IUPAC Name: (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one
• SMILES: CC/C=C\C/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H46O3Si/c1-7-8-9-10-11-15-18-25(31-32(5,6)28(2,3)4)20-21-26-24(19-22-27(26)30)17-14-12-13-16-23-29/h8-9,11-12,14-15,19,21-22,24-25,29H,7,10,13,16-18,20,23H2,1-6H3/b9-8-,14-12-,15-11-,26-21+/t24-,25-/m0/s1
• InChIKey: AKLKKLPYXQCNPL-CJSJZMDNSA-N
• XLogP: 7.47
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.76
LogP ≤ 5	7.47
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-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one?

The IUPAC name of (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one (CID 140749947) is (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one.

What is the SMILES notation for (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one?

The canonical SMILES for (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one is CC/C=C\C/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one?

The InChIKey is AKLKKLPYXQCNPL-CJSJZMDNSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-7-8-9-10-11-15-18-25(31-32(5,6)28(2,3)4)20-21-26-24(19-22-27(26)30)17-14-12-13-16-23-29/h8-9,11-12,14-15,19,21-22,24-25,29H,7,10,13,16-18,20,23H2,1-6H3/b9-8-,14-12-,15-11-,26-21+/t24-,25-/m0/s1.

What are the key properties of (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one?

(4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one has a molecular weight of 458.76 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-[(Z)-6-hydroxyhex-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 140749947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).