ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate

C38H56O4Si2 — CID 101352563

About ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate (PubChem CID 101352563) has the molecular formula C38H56O4Si2 and a molecular weight of 633.03 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
• PubChem CID: 101352563
• Molecular Formula: C38H56O4Si2
• Molecular Weight: 633.03 g/mol
• Exact Mass: 632.37
• IUPAC Name: ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
• SMILES: CCOC(=O)/C=C/C=C/C=C/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H56O4Si2/c1-11-40-36(39)30-24-16-14-12-13-15-23-29-35(42-43(9,10)37(3,4)5)32(2)31-41-44(38(6,7)8,33-25-19-17-20-26-33)34-27-21-18-22-28-34/h12-28,30,32,35H,11,29,31H2,1-10H3/b13-12+,16-14+,23-15+,30-24+/t32-,35-/m0/s1
• InChIKey: AYJXYVWXZNKJRE-BOGQCQRMSA-N
• XLogP: 8.77
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.03
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate?

The IUPAC name of ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate (CID 101352563) is ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate.

What is the SMILES notation for ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate?

The canonical SMILES for ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate?

The InChIKey is AYJXYVWXZNKJRE-BOGQCQRMSA-N. The full InChI is InChI=1S/C38H56O4Si2/c1-11-40-36(39)30-24-16-14-12-13-15-23-29-35(42-43(9,10)37(3,4)5)32(2)31-41-44(38(6,7)8,33-25-19-17-20-26-33)34-27-21-18-22-28-34/h12-28,30,32,35H,11,29,31H2,1-10H3/b13-12+,16-14+,23-15+,30-24+/t32-,35-/m0/s1.

What are the key properties of ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate?

ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate has a molecular weight of 633.03 g/mol, XLogP of 8.77, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate is sourced from PubChem (CID 101352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).