ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate

C24H39FO5 — CID 57186581

IUPACethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate
SMILESCCCC[C@@H](CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(O)C(=O)OCC
InChIInChI=1S/C24H39FO5/c1-3-5-10-18(17-25)11-9-12-19-15-16-21(26)20(19)13-7-6-8-14-22(27)23(28)24(29)30-4-2/h9,12,18-20,23,28H,3-8,10-11,13-17H2,1-2H3/t18-,19+,20-,23?/m1/s1
InChIKeyQCEZEMKNSSQFHW-MLJUJGDHSA-N
MW426.57 g/mol
LogP4.75
Rot. Bonds16

About ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate

ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate (PubChem CID 57186581) has the molecular formula C24H39FO5 and a molecular weight of 426.57 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate
PubChem CID57186581
Molecular FormulaC24H39FO5
Molecular Weight426.57 g/mol
Exact Mass426.28
IUPAC Nameethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate
SMILESCCCC[C@@H](CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(O)C(=O)OCC
InChIInChI=1S/C24H39FO5/c1-3-5-10-18(17-25)11-9-12-19-15-16-21(26)20(19)13-7-6-8-14-22(27)23(28)24(29)30-4-2/h9,12,18-20,23,28H,3-8,10-11,13-17H2,1-2H3/t18-,19+,20-,23?/m1/s1
InChIKeyQCEZEMKNSSQFHW-MLJUJGDHSA-N
XLogP4.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-brefeldin A
CID 10757635
7-[(1R,2R,3R)-3-(2-hydroxyethoxy)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 44383599
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672530
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672531
Acetylricinolsaurebutylester
CID 20831735
1-Palmitoyl-dioleoyl glycerol
CID 87595805
[19-(1,2-Dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate
CID 91394243
butyl (Z)-2-acetyl-12-hydroxyoctadec-9-enoate
CID 129628017
Ethyl acetyl ricinoleate
CID 129829575
methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 15200555
isopropyl (Z)-7-{(1R)-(2R,3R)-2-(5,5-difluoro-4-oxooctyl)-5-oxo-3-hydroxycylopentyl}-hept-5-enoate
CID 15200559
propan-2-yl (E)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 15200560

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate (CID 57186581) is ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate is CCCC[C@@H](CF)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(O)C(=O)OCC.
What is the InChIKey of ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate?
The InChIKey is QCEZEMKNSSQFHW-MLJUJGDHSA-N. The full InChI is InChI=1S/C24H39FO5/c1-3-5-10-18(17-25)11-9-12-19-15-16-21(26)20(19)13-7-6-8-14-22(27)23(28)24(29)30-4-2/h9,12,18-20,23,28H,3-8,10-11,13-17H2,1-2H3/t18-,19+,20-,23?/m1/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate?
ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate has a molecular weight of 426.57 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R)-2-[(4R)-4-(fluoromethyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxy-3-oxooctanoate is sourced from PubChem (CID 57186581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).