4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H20F4O4 — CID 23448301

IUPAC4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC(O)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C18H20F4O4/c19-11(9-25-12-3-1-2-10(6-12)18(20,21)22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,23H,4-5,7-9H2
InChIKeyITVXAVMJLLJOIB-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.52
Rot. Bonds6

About 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 23448301) has the molecular formula C18H20F4O4 and a molecular weight of 376.35 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID23448301
Molecular FormulaC18H20F4O4
Molecular Weight376.35 g/mol
Exact Mass376.13
IUPAC Name4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC(O)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C18H20F4O4/c19-11(9-25-12-3-1-2-10(6-12)18(20,21)22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,23H,4-5,7-9H2
InChIKeyITVXAVMJLLJOIB-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R)-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59938257
4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 23448295
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 90858086
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143233840
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57367197
CID 88960710
CID 88960710
(3aR,4S,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58604104
(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
CID 163612982
[2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 23448299
cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
CID 162589060

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 23448301) is 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1CC2C(CC(O)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ITVXAVMJLLJOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4O4/c19-11(9-25-12-3-1-2-10(6-12)18(20,21)22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,23H,4-5,7-9H2.
What are the key properties of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 376.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 23448301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).