4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C23H30F4O5 — CID 23448293

IUPAC4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H30F4O5/c24-15(13-30-16-5-3-4-14(10-16)23(25,26)27)7-8-17-18-11-21(28)31-20(18)12-19(17)32-22-6-1-2-9-29-22/h3-5,10,15,17-22,28H,1-2,6-9,11-13H2
InChIKeyMLNNYBKSCVTSBB-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.86
Rot. Bonds8

About 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 23448293) has the molecular formula C23H30F4O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID23448293
Molecular FormulaC23H30F4O5
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C23H30F4O5/c24-15(13-30-16-5-3-4-14(10-16)23(25,26)27)7-8-17-18-11-21(28)31-20(18)12-19(17)32-22-6-1-2-9-29-22/h3-5,10,15,17-22,28H,1-2,6-9,11-13H2
InChIKeyMLNNYBKSCVTSBB-UHFFFAOYSA-N
XLogP4.86
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 23448293) is 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is OC1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is MLNNYBKSCVTSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4O5/c24-15(13-30-16-5-3-4-14(10-16)23(25,26)27)7-8-17-18-11-21(28)31-20(18)12-19(17)32-22-6-1-2-9-29-22/h3-5,10,15,17-22,28H,1-2,6-9,11-13H2.
What are the key properties of 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 462.48 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 23448293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).