methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C21H32F2O5 — CID 15200555

IUPACmethyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h4,6,15-16,18,25H,3,5,7-14H2,1-2H3/b6-4-/t15-,16-,18-/m1/s1
InChIKeyOQNWRGVCPKKEJD-WKJVZFJCSA-N
MW402.48 g/mol
LogP4.02
Rot. Bonds13

About methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 15200555) has the molecular formula C21H32F2O5 and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID15200555
Molecular FormulaC21H32F2O5
Molecular Weight402.48 g/mol
Exact Mass402.22
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h4,6,15-16,18,25H,3,5,7-14H2,1-2H3/b6-4-/t15-,16-,18-/m1/s1
InChIKeyOQNWRGVCPKKEJD-WKJVZFJCSA-N
XLogP4.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 15200555) is methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is CCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is OQNWRGVCPKKEJD-WKJVZFJCSA-N. The full InChI is InChI=1S/C21H32F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h4,6,15-16,18,25H,3,5,7-14H2,1-2H3/b6-4-/t15-,16-,18-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 402.48 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 15200555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).