tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate

C31H42F3NO4Si — CID 11786523

IUPACtert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate
SMILESCC(C)[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42F3NO4Si/c1-22(2)26(21-15-20-25(27(36)38-29(3,4)5)35-28(37)31(32,33)34)39-40(30(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-19,21-22,25-26H,20H2,1-8H3,(H,35,37)/b21-15+/t25-,26+/m0/s1
InChIKeyOXWSRAIOPWMMNI-GJWGBHSTSA-N
MW577.76 g/mol
LogP5.92
Rot. Bonds10

About tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate

tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate (PubChem CID 11786523) has the molecular formula C31H42F3NO4Si and a molecular weight of 577.76 g/mol. Its IUPAC name is tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate
PubChem CID11786523
Molecular FormulaC31H42F3NO4Si
Molecular Weight577.76 g/mol
Exact Mass577.28
IUPAC Nametert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate
SMILESCC(C)[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H42F3NO4Si/c1-22(2)26(21-15-20-25(27(36)38-29(3,4)5)35-28(37)31(32,33)34)39-40(30(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-19,21-22,25-26H,20H2,1-8H3,(H,35,37)/b21-15+/t25-,26+/m0/s1
InChIKeyOXWSRAIOPWMMNI-GJWGBHSTSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate?
The IUPAC name of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate (CID 11786523) is tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate?
The canonical SMILES for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate is CC(C)[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate?
The InChIKey is OXWSRAIOPWMMNI-GJWGBHSTSA-N. The full InChI is InChI=1S/C31H42F3NO4Si/c1-22(2)26(21-15-20-25(27(36)38-29(3,4)5)35-28(37)31(32,33)34)39-40(30(6,7)8,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-19,21-22,25-26H,20H2,1-8H3,(H,35,37)/b21-15+/t25-,26+/m0/s1.
What are the key properties of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate?
tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate has a molecular weight of 577.76 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-[(2,2,2-trifluoroacetyl)amino]oct-4-enoate is sourced from PubChem (CID 11786523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).