(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C20H28F2O5 — CID 22842862

IUPAC(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)C(F)(F)/C=C/C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H28F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/h5,9,13-16,19H,2-4,6-8,10-12H2,1H3/b9-5+/t13-,14-,15-,16+,19?/m1/s1
InChIKeyBXSCNNADPQDDOK-HYPYWDQKSA-N
MW386.44 g/mol
LogP3.80
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22842862) has the molecular formula C20H28F2O5 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22842862
Molecular FormulaC20H28F2O5
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(=O)C(F)(F)/C=C/C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H28F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/h5,9,13-16,19H,2-4,6-8,10-12H2,1H3/b9-5+/t13-,14-,15-,16+,19?/m1/s1
InChIKeyBXSCNNADPQDDOK-HYPYWDQKSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22842862) is (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC(=O)C(F)(F)/C=C/C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BXSCNNADPQDDOK-HYPYWDQKSA-N. The full InChI is InChI=1S/C20H28F2O5/c1-2-6-17(23)20(21,22)9-5-7-13-14-11-18(24)26-16(14)12-15(13)27-19-8-3-4-10-25-19/h5,9,13-16,19H,2-4,6-8,10-12H2,1H3/b9-5+/t13-,14-,15-,16+,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 386.44 g/mol, XLogP of 3.80, 8 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-[(E)-4,4-difluoro-5-oxooct-2-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22842862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).