About [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
[4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 164818430) has the molecular formula C23H35F3O5SSi2
and a molecular weight of 536.76 g/mol. Its IUPAC name is [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate |
|---|
| PubChem CID | 164818430 |
|---|
| Molecular Formula | C23H35F3O5SSi2 |
|---|
| Molecular Weight | 536.76 g/mol |
|---|
| Exact Mass | 536.17 |
|---|
| IUPAC Name | [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate |
|---|
| SMILES | C=C(C)C1CCC(C)=CC1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C |
|---|
| InChI | InChI=1S/C23H35F3O5SSi2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26/h12-14,18-19H,1,10-11H2,2-9H3 |
|---|
| InChIKey | FYYKBBMRNMQGGH-UHFFFAOYSA-N |
|---|
| XLogP | 7.36 |
|---|
| TPSA | 61.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 536.76 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (CID 164818430) is [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is C=C(C)C1CCC(C)=CC1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C.
What is the InChIKey of [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is FYYKBBMRNMQGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O5SSi2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26/h12-14,18-19H,1,10-11H2,2-9H3.
What are the key properties of [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
[4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 536.76 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164818430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).