[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate

C10H16F2O3 — CID 122450193

IUPAC[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate
SMILESCC[C@H]1O[C@@H](OC(C)=O)C(F)(CF)[C@H]1C
InChIInChI=1S/C10H16F2O3/c1-4-8-6(2)10(12,5-11)9(15-8)14-7(3)13/h6,8-9H,4-5H2,1-3H3/t6-,8+,9+,10?/m0/s1
InChIKeyLDOCKCSGGIRHIS-CEPLBNANSA-N
MW222.23 g/mol
LogP2.00
Rot. Bonds3

About [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate

[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate (PubChem CID 122450193) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate
PubChem CID122450193
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate
SMILESCC[C@H]1O[C@@H](OC(C)=O)C(F)(CF)[C@H]1C
InChIInChI=1S/C10H16F2O3/c1-4-8-6(2)10(12,5-11)9(15-8)14-7(3)13/h6,8-9H,4-5H2,1-3H3/t6-,8+,9+,10?/m0/s1
InChIKeyLDOCKCSGGIRHIS-CEPLBNANSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(3S,4R,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate
CID 126629638
(6-ethyl-3-(18F)fluoro-4,5-dimethyloxan-2-yl) acetate
CID 71289777
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
CID 130425865
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-sulfanyloxan-3-yl] acetate
CID 158354110
[(3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl] acetate
CID 126585094
[(2R,3S)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate?
The IUPAC name of [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate (CID 122450193) is [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate.
What is the SMILES notation for [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate?
The canonical SMILES for [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate is CC[C@H]1O[C@@H](OC(C)=O)C(F)(CF)[C@H]1C.
What is the InChIKey of [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate?
The InChIKey is LDOCKCSGGIRHIS-CEPLBNANSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-4-8-6(2)10(12,5-11)9(15-8)14-7(3)13/h6,8-9H,4-5H2,1-3H3/t6-,8+,9+,10?/m0/s1.
What are the key properties of [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate?
[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate has a molecular weight of 222.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate is sourced from PubChem (CID 122450193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).