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

C17H26F2O5 — CID 71248654

IUPAC[1-[(3aR,4R,5R)-5-hydroxy-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]1[C@H](O)CC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C17H26F2O5/c1-3-4-7-17(18,19)15(23-10(2)20)6-5-11-12-8-16(22)24-14(12)9-13(11)21/h11-15,21H,3-9H2,1-2H3/t11-,12-,13-,14?,15?/m1/s1
InChIKeyLNYKVMDRUBZVHF-SFHDSZBYSA-N
MW348.39 g/mol
LogP2.84
Rot. Bonds8

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

[1-[(3aR,4R,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (PubChem CID 71248654) has the molecular formula C17H26F2O5 and a molecular weight of 348.39 g/mol. Its IUPAC name is [1-[(3aR,4R,5R)-5-hydroxy-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,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
PubChem CID71248654
Molecular FormulaC17H26F2O5
Molecular Weight348.39 g/mol
Exact Mass348.17
IUPAC Name[1-[(3aR,4R,5R)-5-hydroxy-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]1[C@H](O)CC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C17H26F2O5/c1-3-4-7-17(18,19)15(23-10(2)20)6-5-11-12-8-16(22)24-14(12)9-13(11)21/h11-15,21H,3-9H2,1-2H3/t11-,12-,13-,14?,15?/m1/s1
InChIKeyLNYKVMDRUBZVHF-SFHDSZBYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,4R,5R)-5-hydroxy-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,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (CID 71248654) is [1-[(3aR,4R,5R)-5-hydroxy-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,5R)-5-hydroxy-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,5R)-5-hydroxy-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]1[C@H](O)CC2OC(=O)C[C@@H]21)OC(C)=O.
What is the InChIKey of [1-[(3aR,4R,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The InChIKey is LNYKVMDRUBZVHF-SFHDSZBYSA-N. The full InChI is InChI=1S/C17H26F2O5/c1-3-4-7-17(18,19)15(23-10(2)20)6-5-11-12-8-16(22)24-14(12)9-13(11)21/h11-15,21H,3-9H2,1-2H3/t11-,12-,13-,14?,15?/m1/s1.
What are the key properties of [1-[(3aR,4R,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
[1-[(3aR,4R,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate has a molecular weight of 348.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,4R,5R)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate is sourced from PubChem (CID 71248654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).