[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate

C17H26F2O4 — CID 71248662

IUPAC[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
SMILESCCCCC(F)(F)C(CC[C@H]1CCC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C17H26F2O4/c1-3-4-9-17(18,19)15(22-11(2)20)8-6-12-5-7-14-13(12)10-16(21)23-14/h12-15H,3-10H2,1-2H3/t12-,13-,14?,15?/m1/s1
InChIKeyYEHGWYJNCACXTA-LMRVLLHPSA-N
MW332.39 g/mol
LogP3.87
Rot. Bonds8

About [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate

[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (PubChem CID 71248662) has the molecular formula C17H26F2O4 and a molecular weight of 332.39 g/mol. Its IUPAC name is [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate.

Molecular Properties

Compound Name[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
PubChem CID71248662
Molecular FormulaC17H26F2O4
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
SMILESCCCCC(F)(F)C(CC[C@H]1CCC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C17H26F2O4/c1-3-4-9-17(18,19)15(22-11(2)20)8-6-12-5-7-14-13(12)10-16(21)23-14/h12-15H,3-10H2,1-2H3/t12-,13-,14?,15?/m1/s1
InChIKeyYEHGWYJNCACXTA-LMRVLLHPSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The IUPAC name of [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (CID 71248662) is [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate.
What is the SMILES notation for [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The canonical SMILES for [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate is CCCCC(F)(F)C(CC[C@H]1CCC2OC(=O)C[C@@H]21)OC(C)=O.
What is the InChIKey of [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The InChIKey is YEHGWYJNCACXTA-LMRVLLHPSA-N. The full InChI is InChI=1S/C17H26F2O4/c1-3-4-9-17(18,19)15(22-11(2)20)8-6-12-5-7-14-13(12)10-16(21)23-14/h12-15H,3-10H2,1-2H3/t12-,13-,14?,15?/m1/s1.
What are the key properties of [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
[1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate has a molecular weight of 332.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,4R)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate is sourced from PubChem (CID 71248662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).