ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate

C22H35FO4Si — CID 134881426

IUPACethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@](F)(CCOCc1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35FO4Si/c1-7-26-20(24)13-14-22(23,18-27-28(5,6)21(2,3)4)15-16-25-17-19-11-9-8-10-12-19/h8-14H,7,15-18H2,1-6H3/b14-13+/t22-/m0/s1
InChIKeyYYPUEBMXMZJUSA-TWLJRWAQSA-N
MW410.60 g/mol
LogP5.44
Rot. Bonds11

About ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate

ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate (PubChem CID 134881426) has the molecular formula C22H35FO4Si and a molecular weight of 410.60 g/mol. Its IUPAC name is ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate
PubChem CID134881426
Molecular FormulaC22H35FO4Si
Molecular Weight410.60 g/mol
Exact Mass410.23
IUPAC Nameethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@](F)(CCOCc1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35FO4Si/c1-7-26-20(24)13-14-22(23,18-27-28(5,6)21(2,3)4)15-16-25-17-19-11-9-8-10-12-19/h8-14H,7,15-18H2,1-6H3/b14-13+/t22-/m0/s1
InChIKeyYYPUEBMXMZJUSA-TWLJRWAQSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate (CID 134881426) is ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate is CCOC(=O)/C=C/[C@](F)(CCOCc1ccccc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate?
The InChIKey is YYPUEBMXMZJUSA-TWLJRWAQSA-N. The full InChI is InChI=1S/C22H35FO4Si/c1-7-26-20(24)13-14-22(23,18-27-28(5,6)21(2,3)4)15-16-25-17-19-11-9-8-10-12-19/h8-14H,7,15-18H2,1-6H3/b14-13+/t22-/m0/s1.
What are the key properties of ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate?
ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate has a molecular weight of 410.60 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-6-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 134881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).