methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

C17H25FO5 — CID 70525402

IUPACmethyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(F)C(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21
InChIInChI=1S/C17H25FO5/c1-3-4-5-13(18)14(19)7-6-10-11-9-16(20)23-15(11)8-12(10)17(21)22-2/h6-7,10-15,19H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyVWERVACVNMECSV-VOTSOKGWSA-N
MW328.38 g/mol
LogP2.17
Rot. Bonds7

About methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 70525402) has the molecular formula C17H25FO5 and a molecular weight of 328.38 g/mol. Its IUPAC name is methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID70525402
Molecular FormulaC17H25FO5
Molecular Weight328.38 g/mol
Exact Mass328.17
IUPAC Namemethyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(F)C(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21
InChIInChI=1S/C17H25FO5/c1-3-4-5-13(18)14(19)7-6-10-11-9-16(20)23-15(11)8-12(10)17(21)22-2/h6-7,10-15,19H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyVWERVACVNMECSV-VOTSOKGWSA-N
XLogP2.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 70525402) is methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is CCCCC(F)C(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21.
What is the InChIKey of methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is VWERVACVNMECSV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H25FO5/c1-3-4-5-13(18)14(19)7-6-10-11-9-16(20)23-15(11)8-12(10)17(21)22-2/h6-7,10-15,19H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).