About (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane
(3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane (PubChem CID 167199850) has the molecular formula C17H28FIO4
and a molecular weight of 442.31 g/mol. Its IUPAC name is (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane.
Molecular Properties
| Compound Name | (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane |
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| PubChem CID | 167199850 |
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| Molecular Formula | C17H28FIO4 |
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| Molecular Weight | 442.31 g/mol |
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| Exact Mass | 442.10 |
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| IUPAC Name | (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane |
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| SMILES | COCCCO[C@@H]1C=CC(C)C(F)C1CO[C@@H]1C[C@H](I)C(C)O1 |
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| InChI | InChI=1S/C17H28FIO4/c1-11-5-6-15(21-8-4-7-20-3)13(17(11)18)10-22-16-9-14(19)12(2)23-16/h5-6,11-17H,4,7-10H2,1-3H3/t11?,12?,13?,14-,15+,16-,17?/m0/s1 |
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| InChIKey | ROMJRLNUYBIZLQ-VHCJTSTKSA-N |
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| XLogP | 3.52 |
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| TPSA | 36.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 23 |
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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 | 442.31 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane?
The IUPAC name of (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane (CID 167199850) is (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane.
What is the SMILES notation for (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane?
The canonical SMILES for (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane is COCCCO[C@@H]1C=CC(C)C(F)C1CO[C@@H]1C[C@H](I)C(C)O1.
What is the InChIKey of (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane?
The InChIKey is ROMJRLNUYBIZLQ-VHCJTSTKSA-N. The full InChI is InChI=1S/C17H28FIO4/c1-11-5-6-15(21-8-4-7-20-3)13(17(11)18)10-22-16-9-14(19)12(2)23-16/h5-6,11-17H,4,7-10H2,1-3H3/t11?,12?,13?,14-,15+,16-,17?/m0/s1.
What are the key properties of (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane?
(3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane has a molecular weight of 442.31 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[(2R)-6-fluoro-2-(3-methoxypropoxy)-5-methylcyclohex-3-en-1-yl]methoxy]-3-iodo-2-methyloxolane is sourced from PubChem (CID 167199850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).