4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol

C16H19FO3 — CID 15471017

IUPAC4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
SMILESOCCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1
InChIInChI=1S/C16H19FO3/c17-13-7-9-14(10-8-13)19-12-16-6-3-5-15(20-16)4-1-2-11-18/h7-10,15-16,18H,2-3,5-6,11-12H2/t15-,16+/m1/s1
InChIKeyJMTZMQXLIYZVKK-CVEARBPZSA-N
MW278.32 g/mol
LogP2.53
Rot. Bonds4

About 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol

4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol (PubChem CID 15471017) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
PubChem CID15471017
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
SMILESOCCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1
InChIInChI=1S/C16H19FO3/c17-13-7-9-14(10-8-13)19-12-16-6-3-5-15(20-16)4-1-2-11-18/h7-10,15-16,18H,2-3,5-6,11-12H2/t15-,16+/m1/s1
InChIKeyJMTZMQXLIYZVKK-CVEARBPZSA-N
XLogP2.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol with MolForge

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Related Compounds

N-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-N-hydroxyacetamide
CID 59882691
[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate
CID 20588443
4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
CID 70125665
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006099
4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
4-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]but-3-yn-1-ol
CID 103136463
N-[4-[[6-[1-(4-fluorophenyl)propoxy]oxan-2-yl]methoxy]phenyl]acetamide
CID 173435568
tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 70110115
N-[4-[[(2R,6R)-6-[3-chloro-1-(4-fluorophenyl)propoxy]oxan-2-yl]methoxy]phenyl]acetamide
CID 13261947
N-[[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-2-amine
CID 62454144
4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 116523040

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol (CID 15471017) is 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol is OCCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1.
What is the InChIKey of 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol?
The InChIKey is JMTZMQXLIYZVKK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H19FO3/c17-13-7-9-14(10-8-13)19-12-16-6-3-5-15(20-16)4-1-2-11-18/h7-10,15-16,18H,2-3,5-6,11-12H2/t15-,16+/m1/s1.
What are the key properties of 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol?
4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol has a molecular weight of 278.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 15471017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).