ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate

C23H44O3Si2 — CID 11316231

IUPACethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](C#C[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-12-25-22(24)20(6)18-19(5)21(26-27(10,11)23(7,8)9)16-17-28(13-2,14-3)15-4/h18-19,21H,12-15H2,1-11H3/b20-18+/t19-,21-/m1/s1
InChIKeyKMTRYDWZZHSFOD-BTSWKGTJSA-N
MW424.77 g/mol
LogP6.57
Rot. Bonds9

About ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate

ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate (PubChem CID 11316231) has the molecular formula C23H44O3Si2 and a molecular weight of 424.77 g/mol. Its IUPAC name is ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate
PubChem CID11316231
Molecular FormulaC23H44O3Si2
Molecular Weight424.77 g/mol
Exact Mass424.28
IUPAC Nameethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](C#C[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-12-25-22(24)20(6)18-19(5)21(26-27(10,11)23(7,8)9)16-17-28(13-2,14-3)15-4/h18-19,21H,12-15H2,1-11H3/b20-18+/t19-,21-/m1/s1
InChIKeyKMTRYDWZZHSFOD-BTSWKGTJSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate?
The IUPAC name of ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate (CID 11316231) is ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate.
What is the SMILES notation for ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate?
The canonical SMILES for ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](C#C[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate?
The InChIKey is KMTRYDWZZHSFOD-BTSWKGTJSA-N. The full InChI is InChI=1S/C23H44O3Si2/c1-12-25-22(24)20(6)18-19(5)21(26-27(10,11)23(7,8)9)16-17-28(13-2,14-3)15-4/h18-19,21H,12-15H2,1-11H3/b20-18+/t19-,21-/m1/s1.
What are the key properties of ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate?
ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate has a molecular weight of 424.77 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-triethylsilylhept-2-en-6-ynoate is sourced from PubChem (CID 11316231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).