(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate

C11H19FO3 — CID 71289777

IUPAC(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
SMILESCCC1OC(OC(C)=O)C([18F])C(C)C1C
InChIInChI=1S/C11H19FO3/c1-5-9-6(2)7(3)10(12)11(15-9)14-8(4)13/h6-7,9-11H,5H2,1-4H3/i12-1
InChIKeyICQRWXWLYWAHMP-DWSYCVKZSA-N
MW217.27 g/mol
LogP2.29
Rot. Bonds2

About (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate

(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate (PubChem CID 71289777) has the molecular formula C11H19FO3 and a molecular weight of 217.27 g/mol. Its IUPAC name is (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate.

Molecular Properties

Compound Name(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
PubChem CID71289777
Molecular FormulaC11H19FO3
Molecular Weight217.27 g/mol
Exact Mass217.13
IUPAC Name(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
SMILESCCC1OC(OC(C)=O)C([18F])C(C)C1C
InChIInChI=1S/C11H19FO3/c1-5-9-6(2)7(3)10(12)11(15-9)14-8(4)13/h6-7,9-11H,5H2,1-4H3/i12-1
InChIKeyICQRWXWLYWAHMP-DWSYCVKZSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-3-(trifluoromethoxysulfonyl)oxan-2-yl] acetate
CID 118121691
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
CID 159248254
[(4S,5S)-6-ethyl-4,5-dimethyl-3-[(2-methylcycloprop-2-ene-1-carbonyl)amino]oxan-2-yl] acetate
CID 118000434
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate?
The IUPAC name of (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate (CID 71289777) is (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate.
What is the SMILES notation for (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate?
The canonical SMILES for (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate is CCC1OC(OC(C)=O)C([18F])C(C)C1C.
What is the InChIKey of (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate?
The InChIKey is ICQRWXWLYWAHMP-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H19FO3/c1-5-9-6(2)7(3)10(12)11(15-9)14-8(4)13/h6-7,9-11H,5H2,1-4H3/i12-1.
What are the key properties of (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate?
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate has a molecular weight of 217.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate is sourced from PubChem (CID 71289777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).