methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate

C23H36F2O5 — CID 123838331

IUPACmethyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyCPZJJIICWRTJOJ-AQNXPRMDSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds14

About methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate

methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate (PubChem CID 123838331) has the molecular formula C23H36F2O5 and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
PubChem CID123838331
Molecular FormulaC23H36F2O5
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Namemethyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/t18-,19-,20+/m1/s1
InChIKeyCPZJJIICWRTJOJ-AQNXPRMDSA-N
XLogP5.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate with MolForge

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Related Compounds

4,4-difluoro-1-[(1R,2R,3S)-2-heptyl-3-hydroxycyclopentyl]octan-3-one;bis(7-[(1R,2R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxycyclopentyl]heptanoic acid);methyl 7-[(1R,2S,5R)-2-acetyloxy-5-[(E)-4,4-difluoro-3-oxooct-1-enyl]cyclopentyl]heptanoate;methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooctyl)cyclopentyl]heptanoate
CID 160919393
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
methyl 7-[(5S)-2-acetyloxy-5-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]cyclopentyl]heptanoate
CID 144503950
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584
methyl 7-[(2S)-2-acetyloxy-5-(4,4-difluoro-3-oxohexylidene)cyclopentyl]heptanoate
CID 91081228
methyl 7-[(1S,2R,3R,5S)-2-[(E,6S)-4,4-difluoro-6-methyl-3-oxooct-1-enyl]-3,5-dimethylcyclopentyl]heptanoate
CID 71175316
(E,6S)-1-cyclopentyl-4,4-difluoro-6-methyloct-1-en-3-one;methyl heptanoate
CID 144503968
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
CID 70583632

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate (CID 123838331) is methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate is CCCCC(F)(F)C(=O)C=C[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate?
The InChIKey is CPZJJIICWRTJOJ-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H36F2O5/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(30-17(2)26)19(18)10-8-6-7-9-11-22(28)29-3/h13,15,18-20H,4-12,14,16H2,1-3H3/t18-,19-,20+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate has a molecular weight of 430.53 g/mol, XLogP of 5.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5R)-2-acetyloxy-5-(4,4-difluoro-3-oxooct-1-enyl)cyclopentyl]heptanoate is sourced from PubChem (CID 123838331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).