methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate

C29H48O4Si — CID 135007963

About methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate

methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 135007963) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 135007963
• Molecular Formula: C29H48O4Si
• Molecular Weight: 488.79 g/mol
• Exact Mass: 488.33
• IUPAC Name: methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](/C=C\C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H48O4Si/c1-8-9-16-23-27(33-34(6,7)29(2,3)4)24-19-15-14-18-22-26(30)21-17-12-10-11-13-20-25-28(31)32-5/h9,11-19,22,24,26-27,30H,8,10,20-21,23,25H2,1-7H3/b13-11-,15-14+,16-9-,17-12-,22-18+,24-19-/t26-,27+/m1/s1
• InChIKey: POOOKSNKLNNYKO-WEEBISEISA-N
• XLogP: 7.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.79
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 135007963) is methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](/C=C\C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is POOOKSNKLNNYKO-WEEBISEISA-N. The full InChI is InChI=1S/C29H48O4Si/c1-8-9-16-23-27(33-34(6,7)29(2,3)4)24-19-15-14-18-22-26(30)21-17-12-10-11-13-20-25-28(31)32-5/h9,11-19,22,24,26-27,30H,8,10,20-21,23,25H2,1-7H3/b13-11-,15-14+,16-9-,17-12-,22-18+,24-19-/t26-,27+/m1/s1.

What are the key properties of methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate?

methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 488.79 g/mol, XLogP of 7.61, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 135007963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).