methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate

C27H52O5Si — CID 135045945

About methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate

methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate (PubChem CID 135045945) has the molecular formula C27H52O5Si and a molecular weight of 484.79 g/mol. Its IUPAC name is methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate.

Molecular Properties

• Compound Name: methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate
• PubChem CID: 135045945
• Molecular Formula: C27H52O5Si
• Molecular Weight: 484.79 g/mol
• Exact Mass: 484.36
• IUPAC Name: methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate
• SMILES: CCCCC[C@H](O)/C=C/C[C@H](O)C[C@@H](CC/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H52O5Si/c1-8-9-13-17-23(28)18-16-19-24(29)22-25(32-33(6,7)27(2,3)4)20-14-11-10-12-15-21-26(30)31-5/h10-11,16,18,23-25,28-29H,8-9,12-15,17,19-22H2,1-7H3/b11-10-,18-16+/t23-,24-,25+/m0/s1
• InChIKey: UODWVTNRTRBGMH-KQQUVKCXSA-N
• XLogP: 6.70
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.79
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate?

The IUPAC name of methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate (CID 135045945) is methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate.

What is the SMILES notation for methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate?

The canonical SMILES for methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate is CCCCC[C@H](O)/C=C/C[C@H](O)C[C@@H](CC/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate?

The InChIKey is UODWVTNRTRBGMH-KQQUVKCXSA-N. The full InChI is InChI=1S/C27H52O5Si/c1-8-9-13-17-23(28)18-16-19-24(29)22-25(32-33(6,7)27(2,3)4)20-14-11-10-12-15-21-26(30)31-5/h10-11,16,18,23-25,28-29H,8-9,12-15,17,19-22H2,1-7H3/b11-10-,18-16+/t23-,24-,25+/m0/s1.

What are the key properties of methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate?

methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate has a molecular weight of 484.79 g/mol, XLogP of 6.70, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate is sourced from PubChem (CID 135045945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).