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

C113H165ClF8O16 — CID 161404060

IUPACbenzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C(C)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)C(Cl)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C29H42F2O4.C28H39ClF2O4.C28H44F2O4.C28H40F2O4/c1-4-5-17-29(30,31)28(34)22(3)18-25-21(2)19-26(32)24(25)15-11-6-7-12-16-27(33)35-20-23-13-9-8-10-14-23;1-3-4-16-28(30,31)27(34)24(29)18-23-20(2)17-25(32)22(23)14-10-5-6-11-15-26(33)35-19-21-12-8-7-9-13-21;2*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/h8-10,13-14,21-22,24-25H,4-7,11-12,15-20H2,1-3H3;7-9,12-13,20,22-24H,3-6,10-11,14-19H2,1-2H3;7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,22?,24-,25+;20-,22-,23+,24?;21-,23+,24-,25+,26-;21-,23+,24-/m1111/s1
InChIKeyVUPKNUPXRFZUII-DOTDVICVSA-N
MW1966.98 g/mol
LogP28.39
Rot. Bonds64

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

benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 161404060) has the molecular formula C113H165ClF8O16 and a molecular weight of 1966.98 g/mol. Its IUPAC name is benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID161404060
Molecular FormulaC113H165ClF8O16
Molecular Weight1966.98 g/mol
Exact Mass1965.17
IUPAC Namebenzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C(C)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)C(Cl)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C29H42F2O4.C28H39ClF2O4.C28H44F2O4.C28H40F2O4/c1-4-5-17-29(30,31)28(34)22(3)18-25-21(2)19-26(32)24(25)15-11-6-7-12-16-27(33)35-20-23-13-9-8-10-14-23;1-3-4-16-28(30,31)27(34)24(29)18-23-20(2)17-25(32)22(23)14-10-5-6-11-15-26(33)35-19-21-12-8-7-9-13-21;2*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/h8-10,13-14,21-22,24-25H,4-7,11-12,15-20H2,1-3H3;7-9,12-13,20,22-24H,3-6,10-11,14-19H2,1-2H3;7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,22?,24-,25+;20-,22-,23+,24?;21-,23+,24-,25+,26-;21-,23+,24-/m1111/s1
InChIKeyVUPKNUPXRFZUII-DOTDVICVSA-N
XLogP28.39
TPSA248.08 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.98
LogP ≤ 528.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 161404060) is benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)C(C)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)C(Cl)C[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CCCCC(F)(F)[C@H](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)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is VUPKNUPXRFZUII-DOTDVICVSA-N. The full InChI is InChI=1S/C29H42F2O4.C28H39ClF2O4.C28H44F2O4.C28H40F2O4/c1-4-5-17-29(30,31)28(34)22(3)18-25-21(2)19-26(32)24(25)15-11-6-7-12-16-27(33)35-20-23-13-9-8-10-14-23;1-3-4-16-28(30,31)27(34)24(29)18-23-20(2)17-25(32)22(23)14-10-5-6-11-15-26(33)35-19-21-12-8-7-9-13-21;2*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/h8-10,13-14,21-22,24-25H,4-7,11-12,15-20H2,1-3H3;7-9,12-13,20,22-24H,3-6,10-11,14-19H2,1-2H3;7-9,12-13,21,23-26,31-32H,3-6,10-11,14-20H2,1-2H3;7-9,12-13,21,23-24H,3-6,10-11,14-20H2,1-2H3/t21-,22?,24-,25+;20-,22-,23+,24?;21-,23+,24-,25+,26-;21-,23+,24-/m1111/s1.
What are the key properties of benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 1966.98 g/mol, XLogP of 28.39, 64 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2S,3R)-2-(2-chloro-4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R,5S)-2-[(3R)-4,4-difluoro-3-hydroxyoctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 161404060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).