methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate

C28H50O3Si2 — CID 91097308

About methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate

methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate (PubChem CID 91097308) has the molecular formula C28H50O3Si2 and a molecular weight of 490.88 g/mol. Its IUPAC name is methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate.

Molecular Properties

• Compound Name: methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate
• PubChem CID: 91097308
• Molecular Formula: C28H50O3Si2
• Molecular Weight: 490.88 g/mol
• Exact Mass: 490.33
• IUPAC Name: methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate
• SMILES: CC[Si](C#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)OC)(CC)CC
• InChI: InChI=1S/C28H50O3Si2/c1-14-33(15-2,16-3)18-17-26(31-32(12,13)28(8,9)10)24(6)20-22(4)19-23(5)21-25(7)27(29)30-11/h19-21,24,26H,14-16H2,1-13H3/t24-,26-/m1/s1
• InChIKey: RSCNMJMLNNATKY-AOYPEHQESA-N
• XLogP: 8.08
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.88
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate?

The IUPAC name of methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate (CID 91097308) is methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate.

What is the SMILES notation for methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate?

The canonical SMILES for methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate is CC[Si](C#C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)OC)(CC)CC.

What is the InChIKey of methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate?

The InChIKey is RSCNMJMLNNATKY-AOYPEHQESA-N. The full InChI is InChI=1S/C28H50O3Si2/c1-14-33(15-2,16-3)18-17-26(31-32(12,13)28(8,9)10)24(6)20-22(4)19-23(5)21-25(7)27(29)30-11/h19-21,24,26H,14-16H2,1-13H3/t24-,26-/m1/s1.

What are the key properties of methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate?

methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate has a molecular weight of 490.88 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-11-triethylsilylundeca-2,4,6-trien-10-ynoate is sourced from PubChem (CID 91097308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).