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

C17H23FO5 — CID 88733229

IUPACmethyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(F)C(=O)C=C[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C17H23FO5/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/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1
InChIKeyXPKAKEBTOLYWBI-RMWMVRETSA-N
MW326.36 g/mol
LogP2.38
Rot. Bonds7

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

methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 88733229) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID88733229
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Namemethyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(F)C(=O)C=C[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C17H23FO5/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/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1
InChIKeyXPKAKEBTOLYWBI-RMWMVRETSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 88733229) is methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is CCCCC(F)C(=O)C=C[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is XPKAKEBTOLYWBI-RMWMVRETSA-N. The full InChI is InChI=1S/C17H23FO5/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/h6-7,10-13,15H,3-5,8-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1.
What are the key properties of methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 88733229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).