[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate

C31H37F3O5SSi — CID 11734717

IUPAC[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(CCC/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H37F3O5SSi/c1-24(13-12-14-25-19-20-26(37-5)23-29(25)39-40(35,36)31(32,33)34)21-22-38-41(30(2,3)4,27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,15-21,23H,12-14,22H2,1-5H3/b24-21-
InChIKeyNTPXKBJNFRLJFD-FLFQWRMESA-N
MW606.78 g/mol
LogP6.77
Rot. Bonds12

About [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate

[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 11734717) has the molecular formula C31H37F3O5SSi and a molecular weight of 606.78 g/mol. Its IUPAC name is [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
PubChem CID11734717
Molecular FormulaC31H37F3O5SSi
Molecular Weight606.78 g/mol
Exact Mass606.21
IUPAC Name[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(CCC/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H37F3O5SSi/c1-24(13-12-14-25-19-20-26(37-5)23-29(25)39-40(35,36)31(32,33)34)21-22-38-41(30(2,3)4,27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,15-21,23H,12-14,22H2,1-5H3/b24-21-
InChIKeyNTPXKBJNFRLJFD-FLFQWRMESA-N
XLogP6.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
CID 24755399
4-Biphenylyl(2,4,6-trimethoxyphenyl)iodonium Trifluoromethanesulfonate
CID 132274944
1,3,5-Trimethoxy-2-[1-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 145960063
4,4'-Dimethoxytrityl trifluoromethanesulfonate
CID 18757217
2-(2-(2-((Benzyloxy)methyl)-1-((tert-butyl(dimethyl)silyl)oxy)-2-cyclohexen-1-yl)ethyl)phenyl trifluoromethanesulfonate
CID 394601
[3-Methoxy-2-[2-methoxy-6-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
CID 10864133
[2-iodo-3-methoxy-4-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]phenyl] trifluoromethanesulfonate
CID 10963524
[3-[Tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
[2-[Tert-butyl(diphenyl)silyl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 102347015
(3-Phenylmethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 132503973
[2-(4-Methoxyphenyl)-6-trimethylsilylphenyl] trifluoromethanesulfonate
CID 132547025
[5-[Tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 135011141

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate (CID 11734717) is [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(CCC/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is NTPXKBJNFRLJFD-FLFQWRMESA-N. The full InChI is InChI=1S/C31H37F3O5SSi/c1-24(13-12-14-25-19-20-26(37-5)23-29(25)39-40(35,36)31(32,33)34)21-22-38-41(30(2,3)4,27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,15-21,23H,12-14,22H2,1-5H3/b24-21-.
What are the key properties of [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate?
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 606.78 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11734717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).