[(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

C17H22F2O5 — CID 57244922

IUPAC[(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
SMILESCCCC(F)(F)C(=O)C=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C17H22F2O5/c1-3-7-17(18,19)15(21)6-4-5-11-12-8-16(22)24-14(12)9-13(11)23-10(2)20/h4,6,11-14H,3,5,7-9H2,1-2H3/t11-,12-,13-,14+/m1/s1
InChIKeyANQCNYCZKYCNLL-SYQHCUMBSA-N
MW344.35 g/mol
LogP2.82
Rot. Bonds7

About [(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

[(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 (PubChem CID 57244922) has the molecular formula C17H22F2O5 and a molecular weight of 344.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57244922
Molecular FormulaC17H22F2O5
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name[(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
SMILESCCCC(F)(F)C(=O)C=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C17H22F2O5/c1-3-7-17(18,19)15(21)6-4-5-11-12-8-16(22)24-14(12)9-13(11)23-10(2)20/h4,6,11-14H,3,5,7-9H2,1-2H3/t11-,12-,13-,14+/m1/s1
InChIKeyANQCNYCZKYCNLL-SYQHCUMBSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(F)(F)C(=O)C=CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ANQCNYCZKYCNLL-SYQHCUMBSA-N. The full InChI is InChI=1S/C17H22F2O5/c1-3-7-17(18,19)15(21)6-4-5-11-12-8-16(22)24-14(12)9-13(11)23-10(2)20/h4,6,11-14H,3,5,7-9H2,1-2H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 344.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57244922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).