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

C56H84F4O8 — CID 159834807

IUPACbenzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C28H44F2O4.C28H40F2O4/c2*1-3-4-18-28(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/h7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,25+,26?;21-,23+,24-/m11/s1
InChIKeyNNXSBUIDAFTWIA-WYRBMBFBSA-N
MW961.27 g/mol
LogP13.76
Rot. Bonds32

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

benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 159834807) has the molecular formula C56H84F4O8 and a molecular weight of 961.27 g/mol. Its IUPAC name is benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID159834807
Molecular FormulaC56H84F4O8
Molecular Weight961.27 g/mol
Exact Mass960.61
IUPAC Namebenzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C28H44F2O4.C28H40F2O4/c2*1-3-4-18-28(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/h7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,25+,26?;21-,23+,24-/m11/s1
InChIKeyNNXSBUIDAFTWIA-WYRBMBFBSA-N
XLogP13.76
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.27
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 159834807) is benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-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.CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C.
What is the InChIKey of benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is NNXSBUIDAFTWIA-WYRBMBFBSA-N. The full InChI is InChI=1S/C28H44F2O4.C28H40F2O4/c2*1-3-4-18-28(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/h7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,23+,24-,25+,26?;21-,23+,24-/m11/s1.
What are the key properties of benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 961.27 g/mol, XLogP of 13.76, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 159834807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).