4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H20F2O3 — CID 123636657

IUPAC4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)C=CC1CCC2OC(=O)CC12
InChIInChI=1S/C15H20F2O3/c1-2-3-8-15(16,17)13(18)7-5-10-4-6-12-11(10)9-14(19)20-12/h5,7,10-12H,2-4,6,8-9H2,1H3
InChIKeyIFWHYCZZGAPIHX-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.28
Rot. Bonds6

About 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 123636657) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID123636657
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)C=CC1CCC2OC(=O)CC12
InChIInChI=1S/C15H20F2O3/c1-2-3-8-15(16,17)13(18)7-5-10-4-6-12-11(10)9-14(19)20-12/h5,7,10-12H,2-4,6,8-9H2,1H3
InChIKeyIFWHYCZZGAPIHX-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101413654
(3aR,4R,6aS)-4-[(E,5R)-4,4-difluoro-5,7-dimethyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884805
(3aS,6aR)-6a-[(4R)-4-fluoro-3-oxooct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 54064829
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-4-methyl-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56989539
(3aS,6aR)-6a-[(4R)-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 56993434
(4R)-1-[(3aR,4R,5R,6aS)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4-fluoro-4-methyloct-1-en-3-one
CID 57120281
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57186146
[(3aR,4R,5R,6aS)-4-(5,5-difluoro-4-oxooct-2-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 57244922
(3aR,4R,5R,6aS)-4-[(4R)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57297923
(3aR,4R,5R,6aS)-4-[(4S)-4-fluoro-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57320879
methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate
CID 58696573
methyl 7-[(2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxohex-1-enyl]cyclopentyl]heptanoate
CID 58696579

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 123636657) is 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)(F)C(=O)C=CC1CCC2OC(=O)CC12.
What is the InChIKey of 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IFWHYCZZGAPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-2-3-8-15(16,17)13(18)7-5-10-4-6-12-11(10)9-14(19)20-12/h5,7,10-12H,2-4,6,8-9H2,1H3.
What are the key properties of 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 286.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 123636657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).