About [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 118180401) has the molecular formula C17H27F3O6S
and a molecular weight of 416.46 g/mol. Its IUPAC name is [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 118180401 |
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| Molecular Formula | C17H27F3O6S |
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| Molecular Weight | 416.46 g/mol |
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| Exact Mass | 416.15 |
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| IUPAC Name | [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate |
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| SMILES | C=C1C[C@H](CCCO)OC1CCC(O)C[C@@H](C)C(=C)OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C17H27F3O6S/c1-11(13(3)26-27(23,24)17(18,19)20)9-14(22)6-7-16-12(2)10-15(25-16)5-4-8-21/h11,14-16,21-22H,2-10H2,1H3/t11-,14?,15+,16?/m1/s1 |
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| InChIKey | JXONUVFSQDUQRJ-DIPIGXQDSA-N |
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| XLogP | 3.02 |
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| TPSA | 93.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 416.46 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate (CID 118180401) is [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is C=C1C[C@H](CCCO)OC1CCC(O)C[C@@H](C)C(=C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is JXONUVFSQDUQRJ-DIPIGXQDSA-N. The full InChI is InChI=1S/C17H27F3O6S/c1-11(13(3)26-27(23,24)17(18,19)20)9-14(22)6-7-16-12(2)10-15(25-16)5-4-8-21/h11,14-16,21-22H,2-10H2,1H3/t11-,14?,15+,16?/m1/s1.
What are the key properties of [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate?
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 416.46 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).