[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate

C12H19FO4 — CID 58492893

IUPAC[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCC(C)(C)C)C=C1F
InChIInChI=1S/C12H19FO4/c1-8(14)16-11-10(13)5-9(17-11)6-15-7-12(2,3)4/h5,9,11H,6-7H2,1-4H3/t9-,11?/m0/s1
InChIKeyZSHGKJVQCRJGKR-FTNKSUMCSA-N
MW246.28 g/mol
LogP2.19
Rot. Bonds4

About [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate

[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate (PubChem CID 58492893) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate
PubChem CID58492893
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCC(C)(C)C)C=C1F
InChIInChI=1S/C12H19FO4/c1-8(14)16-11-10(13)5-9(17-11)6-15-7-12(2,3)4/h5,9,11H,6-7H2,1-4H3/t9-,11?/m0/s1
InChIKeyZSHGKJVQCRJGKR-FTNKSUMCSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate?
The IUPAC name of [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate (CID 58492893) is [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate.
What is the SMILES notation for [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate?
The canonical SMILES for [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate is CC(=O)OC1O[C@H](COCC(C)(C)C)C=C1F.
What is the InChIKey of [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate?
The InChIKey is ZSHGKJVQCRJGKR-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H19FO4/c1-8(14)16-11-10(13)5-9(17-11)6-15-7-12(2,3)4/h5,9,11H,6-7H2,1-4H3/t9-,11?/m0/s1.
What are the key properties of [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate?
[(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate has a molecular weight of 246.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(2,2-dimethylpropoxymethyl)-3-fluoro-2,5-dihydrofuran-2-yl] acetate is sourced from PubChem (CID 58492893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).