(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane

C26H42F4O15S — CID 157411983

IUPAC(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane
SMILESCCC1OC(OC(C)=O)C(O)C(OC(C)=O)C1OC.CCC1OC(OC(C)=O)C([18F])C(OC(C)=O)C1OC.CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H19FO6.C12H20O7.C2H3F3O2S/c1-5-8-10(16-4)11(17-6(2)14)9(13)12(19-8)18-7(3)15;1-5-8-10(16-4)11(17-6(2)13)9(15)12(19-8)18-7(3)14;1-8(6,7)2(3,4)5/h8-12H,5H2,1-4H3;8-12,15H,5H2,1-4H3;1H3/i13-1;;
InChIKeyBOJWYNGNJBRGDM-VRYQFRGFSA-N
MW701.67 g/mol
LogP1.51
Rot. Bonds8

About (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane

(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane (PubChem CID 157411983) has the molecular formula C26H42F4O15S and a molecular weight of 701.67 g/mol. Its IUPAC name is (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane.

Molecular Properties

Compound Name(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane
PubChem CID157411983
Molecular FormulaC26H42F4O15S
Molecular Weight701.67 g/mol
Exact Mass701.22
IUPAC Name(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane
SMILESCCC1OC(OC(C)=O)C(O)C(OC(C)=O)C1OC.CCC1OC(OC(C)=O)C([18F])C(OC(C)=O)C1OC.CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H19FO6.C12H20O7.C2H3F3O2S/c1-5-8-10(16-4)11(17-6(2)14)9(13)12(19-8)18-7(3)15;1-5-8-10(16-4)11(17-6(2)13)9(15)12(19-8)18-7(3)14;1-8(6,7)2(3,4)5/h8-12H,5H2,1-4H3;8-12,15H,5H2,1-4H3;1H3/i13-1;;
InChIKeyBOJWYNGNJBRGDM-VRYQFRGFSA-N
XLogP1.51
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
CID 141343269
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-(trifluoromethoxy)oxan-2-yl]methyl acetate
CID 14311474
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane?
The IUPAC name of (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane (CID 157411983) is (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane.
What is the SMILES notation for (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane?
The canonical SMILES for (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane is CCC1OC(OC(C)=O)C(O)C(OC(C)=O)C1OC.CCC1OC(OC(C)=O)C([18F])C(OC(C)=O)C1OC.CS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane?
The InChIKey is BOJWYNGNJBRGDM-VRYQFRGFSA-N. The full InChI is InChI=1S/C12H19FO6.C12H20O7.C2H3F3O2S/c1-5-8-10(16-4)11(17-6(2)14)9(13)12(19-8)18-7(3)15;1-5-8-10(16-4)11(17-6(2)13)9(15)12(19-8)18-7(3)14;1-8(6,7)2(3,4)5/h8-12H,5H2,1-4H3;8-12,15H,5H2,1-4H3;1H3/i13-1;;.
What are the key properties of (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane?
(2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane has a molecular weight of 701.67 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-6-ethyl-3-(18F)fluoro-5-methoxyoxan-4-yl) acetate;(2-acetyloxy-6-ethyl-3-hydroxy-5-methoxyoxan-4-yl) acetate;trifluoro(methylsulfonyl)methane is sourced from PubChem (CID 157411983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).