(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate

C12H17FO4 — CID 153464247

IUPAC(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C12H17FO4/c1-3-12(2,13)11(15)17-9-7-5-4-6-8(7)16-10(9)14/h7-9H,3-6H2,1-2H3
InChIKeyUDIUZHYRBLDFTO-UHFFFAOYSA-N
MW244.26 g/mol
LogP1.76
Rot. Bonds3

About (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate (PubChem CID 153464247) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate
PubChem CID153464247
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C12H17FO4/c1-3-12(2,13)11(15)17-9-7-5-4-6-8(7)16-10(9)14/h7-9H,3-6H2,1-2H3
InChIKeyUDIUZHYRBLDFTO-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate (CID 153464247) is (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1C(=O)OC2CCCC21.
What is the InChIKey of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate?
The InChIKey is UDIUZHYRBLDFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4/c1-3-12(2,13)11(15)17-9-7-5-4-6-8(7)16-10(9)14/h7-9H,3-6H2,1-2H3.
What are the key properties of (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate?
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate has a molecular weight of 244.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 153464247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).