4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H33FO4 — CID 13245344

IUPAC4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/C1C(C)CC2OC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h9-10,14-19,21H,3-8,11-13H2,1-2H3/b10-9+
InChIKeyJGQYPWHARAJPOF-MDZDMXLPSA-N
MW368.49 g/mol
LogP4.57
Rot. Bonds8

About 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 13245344) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID13245344
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)C(/C=C/C1C(C)CC2OC(=O)CC21)OC1CCCCO1
InChIInChI=1S/C21H33FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h9-10,14-19,21H,3-8,11-13H2,1-2H3/b10-9+
InChIKeyJGQYPWHARAJPOF-MDZDMXLPSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 13245344) is 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)C(/C=C/C1C(C)CC2OC(=O)CC21)OC1CCCCO1.
What is the InChIKey of 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is JGQYPWHARAJPOF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H33FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h9-10,14-19,21H,3-8,11-13H2,1-2H3/b10-9+.
What are the key properties of 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 368.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 13245344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).