(2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid

C25H46O7Si — CID 53494210

About (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid

(2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid (PubChem CID 53494210) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid.

Molecular Properties

• Compound Name: (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid
• PubChem CID: 53494210
• Molecular Formula: C25H46O7Si
• Molecular Weight: 486.72 g/mol
• Exact Mass: 486.30
• IUPAC Name: (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid
• SMILES: C=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@H](CCC/C=C/C(=O)O)OCOC)OCOC
• InChI: InChI=1S/C25H46O7Si/c1-9-10-15-23(32-33(7,8)25(2,3)4)22(31-20-29-6)18-17-21(30-19-28-5)14-12-11-13-16-24(26)27/h9,13,16-18,21-23H,1,10-12,14-15,19-20H2,2-8H3,(H,26,27)/b16-13+,18-17+/t21-,22-,23-/m0/s1
• InChIKey: WURWQXGLQHENSQ-PCQOJTDRSA-N
• XLogP: 5.69
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid?

The IUPAC name of (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid (CID 53494210) is (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid.

What is the SMILES notation for (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid?

The canonical SMILES for (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid is C=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@H](CCC/C=C/C(=O)O)OCOC)OCOC.

What is the InChIKey of (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid?

The InChIKey is WURWQXGLQHENSQ-PCQOJTDRSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-9-10-15-23(32-33(7,8)25(2,3)4)22(31-20-29-6)18-17-21(30-19-28-5)14-12-11-13-16-24(26)27/h9,13,16-18,21-23H,1,10-12,14-15,19-20H2,2-8H3,(H,26,27)/b16-13+,18-17+/t21-,22-,23-/m0/s1.

What are the key properties of (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid?

(2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid has a molecular weight of 486.72 g/mol, XLogP of 5.69, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,7S,8E,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-bis(methoxymethoxy)pentadeca-2,8,14-trienoic acid is sourced from PubChem (CID 53494210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).