ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate

C26H48O3Si — CID 11235942

About ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate

ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate (PubChem CID 11235942) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate
• PubChem CID: 11235942
• Molecular Formula: C26H48O3Si
• Molecular Weight: 436.75 g/mol
• Exact Mass: 436.34
• IUPAC Name: ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate
• SMILES: CC/C=C\C[C@H]1[C@@H](CCCCC/C=C/C(=O)OCC)CC[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H48O3Si/c1-8-10-14-18-23-22(17-15-12-11-13-16-19-25(27)28-9-2)20-21-24(23)29-30(6,7)26(3,4)5/h10,14,16,19,22-24H,8-9,11-13,15,17-18,20-21H2,1-7H3/b14-10-,19-16+/t22-,23-,24+/m0/s1
• InChIKey: URKZKWGDCOOCHT-YYHGNGDCSA-N
• XLogP: 7.83
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.75
LogP ≤ 5	7.83
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 ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate?

The IUPAC name of ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate (CID 11235942) is ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate.

What is the SMILES notation for ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate?

The canonical SMILES for ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate is CC/C=C\C[C@H]1[C@@H](CCCCC/C=C/C(=O)OCC)CC[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate?

The InChIKey is URKZKWGDCOOCHT-YYHGNGDCSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-8-10-14-18-23-22(17-15-12-11-13-16-19-25(27)28-9-2)20-21-24(23)29-30(6,7)26(3,4)5/h10,14,16,19,22-24H,8-9,11-13,15,17-18,20-21H2,1-7H3/b14-10-,19-16+/t22-,23-,24+/m0/s1.

What are the key properties of ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate?

ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate has a molecular weight of 436.75 g/mol, XLogP of 7.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-8-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoate is sourced from PubChem (CID 11235942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).