trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate

C24H30F2O4Si — CID 135018183

IUPACtrimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
SMILESC[Si](C)(C)OC(=O)C(F)(F)[C@H](/C=C/COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C24H30F2O4Si/c1-31(2,3)30-23(27)24(25,26)22(19-29-18-21-13-8-5-9-14-21)15-10-16-28-17-20-11-6-4-7-12-20/h4-15,22H,16-19H2,1-3H3/b15-10+/t22-/m1/s1
InChIKeyYACGVMFZAFSRJU-RCJYHZQCSA-N
MW448.58 g/mol
LogP5.61
Rot. Bonds12

About trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate

trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate (PubChem CID 135018183) has the molecular formula C24H30F2O4Si and a molecular weight of 448.58 g/mol. Its IUPAC name is trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate.

Molecular Properties

Compound Nametrimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
PubChem CID135018183
Molecular FormulaC24H30F2O4Si
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Nametrimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
SMILESC[Si](C)(C)OC(=O)C(F)(F)[C@H](/C=C/COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C24H30F2O4Si/c1-31(2,3)30-23(27)24(25,26)22(19-29-18-21-13-8-5-9-14-21)15-10-16-28-17-20-11-6-4-7-12-20/h4-15,22H,16-19H2,1-3H3/b15-10+/t22-/m1/s1
InChIKeyYACGVMFZAFSRJU-RCJYHZQCSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 55.61
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The IUPAC name of trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate (CID 135018183) is trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate.
What is the SMILES notation for trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The canonical SMILES for trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate is C[Si](C)(C)OC(=O)C(F)(F)[C@H](/C=C/COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The InChIKey is YACGVMFZAFSRJU-RCJYHZQCSA-N. The full InChI is InChI=1S/C24H30F2O4Si/c1-31(2,3)30-23(27)24(25,26)22(19-29-18-21-13-8-5-9-14-21)15-10-16-28-17-20-11-6-4-7-12-20/h4-15,22H,16-19H2,1-3H3/b15-10+/t22-/m1/s1.
What are the key properties of trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate has a molecular weight of 448.58 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (E,3R)-2,2-difluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate is sourced from PubChem (CID 135018183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).