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

C26H40F2O6 — CID 131718006

IUPACmethyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-19-20(11-6-4-5-7-14-24(31)32-2)22(18-21(19)29)34-25-15-8-9-17-33-25/h4,6,19-20,22,25H,3,5,7-18H2,1-2H3/b6-4-/t19-,20-,22+,25?/m1/s1
InChIKeyGCIZIGBJTVJRLJ-PMOLJDJGSA-N
MW486.60 g/mol
LogP5.57
Rot. Bonds15

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

methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate (PubChem CID 131718006) has the molecular formula C26H40F2O6 and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
PubChem CID131718006
Molecular FormulaC26H40F2O6
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Namemethyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-19-20(11-6-4-5-7-14-24(31)32-2)22(18-21(19)29)34-25-15-8-9-17-33-25/h4,6,19-20,22,25H,3,5,7-18H2,1-2H3/b6-4-/t19-,20-,22+,25?/m1/s1
InChIKeyGCIZIGBJTVJRLJ-PMOLJDJGSA-N
XLogP5.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(2R,3R,4R)-3-(4,4-difluoro-3-oxooctyl)-4-[(2S)-oxan-2-yl]oxy-2-[(E)-7-oxo-8-phenyloct-2-enyl]cyclopentan-1-one
CID 124643393
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
phenacyl (Z)-7-[(1R,2R,3R)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 67577250
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54200942

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate (CID 131718006) is methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate is CCCC(F)(F)C(=O)CCC[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate?
The InChIKey is GCIZIGBJTVJRLJ-PMOLJDJGSA-N. The full InChI is InChI=1S/C26H40F2O6/c1-3-16-26(27,28)23(30)13-10-12-19-20(11-6-4-5-7-14-24(31)32-2)22(18-21(19)29)34-25-15-8-9-17-33-25/h4,6,19-20,22,25H,3,5,7-18H2,1-2H3/b6-4-/t19-,20-,22+,25?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 486.60 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 131718006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).