About (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane]
(1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] (PubChem CID 170051204) has the molecular formula C41H76S
and a molecular weight of 601.13 g/mol. Its IUPAC name is (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane].
Molecular Properties
| Compound Name | (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] |
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| PubChem CID | 170051204 |
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| Molecular Formula | C41H76S |
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| Molecular Weight | 601.13 g/mol |
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| Exact Mass | 600.57 |
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| IUPAC Name | (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] |
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| SMILES | CCC1(C)CCCCC2(CCCCCCCCCCCCCCCC/C3=C(/CCCCCC3)CCC2(C)CCSC)C1 |
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| InChI | InChI=1S/C41H76S/c1-5-39(2)30-24-25-32-41(36-39)31-23-19-15-13-11-9-7-6-8-10-12-14-16-20-26-37-27-21-17-18-22-28-38(37)29-33-40(41,3)34-35-42-4/h5-36H2,1-4H3/b38-37+ |
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| InChIKey | ABAKNBIOMVAYSB-HEFFKOSUSA-N |
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| XLogP | 14.80 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.13 |
| LogP ≤ 5 | 14.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane]?
The IUPAC name of (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] (CID 170051204) is (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane].
What is the SMILES notation for (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane]?
The canonical SMILES for (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] is CCC1(C)CCCCC2(CCCCCCCCCCCCCCCC/C3=C(/CCCCCC3)CCC2(C)CCSC)C1.
What is the InChIKey of (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane]?
The InChIKey is ABAKNBIOMVAYSB-HEFFKOSUSA-N. The full InChI is InChI=1S/C41H76S/c1-5-39(2)30-24-25-32-41(36-39)31-23-19-15-13-11-9-7-6-8-10-12-14-16-20-26-37-27-21-17-18-22-28-38(37)29-33-40(41,3)34-35-42-4/h5-36H2,1-4H3/b38-37+.
What are the key properties of (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane]?
(1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] has a molecular weight of 601.13 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1'-ethyl-1',4-dimethyl-4-(2-methylsulfanylethyl)spiro[bicyclo[20.6.0]octacos-1(22)-ene-5,3'-cycloheptane] is sourced from PubChem (CID 170051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).