ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate

C24H48O5Si2 — CID 25137600

About ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate

ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate (PubChem CID 25137600) has the molecular formula C24H48O5Si2 and a molecular weight of 472.82 g/mol. Its IUPAC name is ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate
• PubChem CID: 25137600
• Molecular Formula: C24H48O5Si2
• Molecular Weight: 472.82 g/mol
• Exact Mass: 472.30
• IUPAC Name: ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C(=C/C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCO
• InChI: InChI=1S/C24H48O5Si2/c1-12-27-22(26)16-14-20(17-18-25)13-15-21(29-31(10,11)24(5,6)7)19-28-30(8,9)23(2,3)4/h13-14,16,21,25H,12,15,17-19H2,1-11H3/b16-14+,20-13-/t21-/m1/s1
• InChIKey: HSULIVOEXQMWGY-SCWIGDQXSA-N
• XLogP: 6.22
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.82
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate (CID 25137600) is ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate is CCOC(=O)/C=C/C(=C/C[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCO.

What is the InChIKey of ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate?

The InChIKey is HSULIVOEXQMWGY-SCWIGDQXSA-N. The full InChI is InChI=1S/C24H48O5Si2/c1-12-27-22(26)16-14-20(17-18-25)13-15-21(29-31(10,11)24(5,6)7)19-28-30(8,9)23(2,3)4/h13-14,16,21,25H,12,15,17-19H2,1-11H3/b16-14+,20-13-/t21-/m1/s1.

What are the key properties of ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate?

ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate has a molecular weight of 472.82 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate is sourced from PubChem (CID 25137600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).