benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

C28H42F2O4 — CID 122493459

IUPACbenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H42F2O4/c1-3-4-18-28(29,30)26(32)17-16-23-21(2)19-25(31)24(23)14-10-5-6-11-15-27(33)34-20-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,32H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,26?/m1/s1
InChIKeyZIQPKGUKMPFONV-QVJPAZNPSA-N
MW480.64 g/mol
LogP6.88
Rot. Bonds16

About benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 122493459) has the molecular formula C28H42F2O4 and a molecular weight of 480.64 g/mol. Its IUPAC name is benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID122493459
Molecular FormulaC28H42F2O4
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Namebenzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H42F2O4/c1-3-4-18-28(29,30)26(32)17-16-23-21(2)19-25(31)24(23)14-10-5-6-11-15-27(33)34-20-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,32H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,26?/m1/s1
InChIKeyZIQPKGUKMPFONV-QVJPAZNPSA-N
XLogP6.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
CID 146220720
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
CID 162591381
2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 131709045
benzyl heptadecanoate
CID 522569
benzyl 6-hydroxydecanoate
CID 154601453
benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
CID 143522935
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 122493459) is benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is ZIQPKGUKMPFONV-QVJPAZNPSA-N. The full InChI is InChI=1S/C28H42F2O4/c1-3-4-18-28(29,30)26(32)17-16-23-21(2)19-25(31)24(23)14-10-5-6-11-15-27(33)34-20-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,32H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,26?/m1/s1.
What are the key properties of benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 480.64 g/mol, XLogP of 6.88, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 122493459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).