methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate

C44H59NO5Si2 — CID 11468271

About methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate

methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate (PubChem CID 11468271) has the molecular formula C44H59NO5Si2 and a molecular weight of 738.13 g/mol. Its IUPAC name is methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate.

Molecular Properties

• Compound Name: methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate
• PubChem CID: 11468271
• Molecular Formula: C44H59NO5Si2
• Molecular Weight: 738.13 g/mol
• Exact Mass: 737.39
• IUPAC Name: methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate
• SMILES: C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)/C(C#N)=C/[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC)C(=O)OC
• InChI: InChI=1S/C44H59NO5Si2/c1-11-37(43(47)48-10)32-35(5)24-18-15-19-25-36(6)42(46)38(34-45)33-39(50-51(12-2,13-3)14-4)30-31-49-52(44(7,8)9,40-26-20-16-21-27-40)41-28-22-17-23-29-41/h11,15-29,32-33,39H,12-14,30-31H2,1-10H3/b19-15+,24-18+,35-32+,36-25+,37-11+,38-33+/t39-/m0/s1
• InChIKey: UYPGUUCZNHRICM-GQYKYWNJSA-N
• XLogP: 9.49
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.13
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate?

The IUPAC name of methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate (CID 11468271) is methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate.

What is the SMILES notation for methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate?

The canonical SMILES for methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate is C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)/C(C#N)=C/[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC)C(=O)OC.

What is the InChIKey of methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate?

The InChIKey is UYPGUUCZNHRICM-GQYKYWNJSA-N. The full InChI is InChI=1S/C44H59NO5Si2/c1-11-37(43(47)48-10)32-35(5)24-18-15-19-25-36(6)42(46)38(34-45)33-39(50-51(12-2,13-3)14-4)30-31-49-52(44(7,8)9,40-26-20-16-21-27-40)41-28-22-17-23-29-41/h11,15-29,32-33,39H,12-14,30-31H2,1-10H3/b19-15+,24-18+,35-32+,36-25+,37-11+,38-33+/t39-/m0/s1.

What are the key properties of methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate?

methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate has a molecular weight of 738.13 g/mol, XLogP of 9.49, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,3E,5E,7E,9E,12E,14S)-16-[tert-butyl(diphenyl)silyl]oxy-12-cyano-2-ethylidene-4,10-dimethyl-11-oxo-14-triethylsilyloxyhexadeca-3,5,7,9,12-pentaenoate is sourced from PubChem (CID 11468271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).