[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C22H26F2O5 — CID 20672793

IUPAC[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCC(F)(F)C(=O)CCC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21
InChIInChI=1S/C22H26F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-8,15-18H,2-3,9-13H2,1H3
InChIKeyKNYYHPWMEOFDEC-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.34
Rot. Bonds9

About [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 20672793) has the molecular formula C22H26F2O5 and a molecular weight of 408.44 g/mol. Its IUPAC name is [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID20672793
Molecular FormulaC22H26F2O5
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCC(F)(F)C(=O)CCC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21
InChIInChI=1S/C22H26F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-8,15-18H,2-3,9-13H2,1H3
InChIKeyKNYYHPWMEOFDEC-UHFFFAOYSA-N
XLogP4.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 71150829
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 18600725
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 15003067
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[(3aR,4R,5R,6aS)-4-(4-chloro-2-methylidenebutyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 166447291
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360

Frequently Asked Questions

What is the IUPAC name of [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 20672793) is [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC(F)(F)C(=O)CCC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21.
What is the InChIKey of [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is KNYYHPWMEOFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O5/c1-2-3-11-22(23,24)19(25)10-9-15-16-12-20(26)28-18(16)13-17(15)29-21(27)14-7-5-4-6-8-14/h4-8,15-18H,2-3,9-13H2,1H3.
What are the key properties of [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 408.44 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 20672793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).