benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate

C34H50F2O6 — CID 162591381

IUPACbenzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C(C)C[C@H]1C(COC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C34H50F2O6/c1-3-4-19-34(35,36)33(39)25(2)21-29-27(24-42-32-18-12-13-20-40-32)22-30(37)28(29)16-10-5-6-11-17-31(38)41-23-26-14-8-7-9-15-26/h7-9,14-15,25,27-29,32H,3-6,10-13,16-24H2,1-2H3/t25?,27?,28?,29-,32?/m0/s1
InChIKeyPABDJVICOQLGRA-VPBKKEHVSA-N
MW592.76 g/mol
LogP7.86
Rot. Bonds19

About benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate

benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate (PubChem CID 162591381) has the molecular formula C34H50F2O6 and a molecular weight of 592.76 g/mol. Its IUPAC name is benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
PubChem CID162591381
Molecular FormulaC34H50F2O6
Molecular Weight592.76 g/mol
Exact Mass592.36
IUPAC Namebenzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)C(C)C[C@H]1C(COC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C34H50F2O6/c1-3-4-19-34(35,36)33(39)25(2)21-29-27(24-42-32-18-12-13-20-40-32)22-30(37)28(29)16-10-5-6-11-17-31(38)41-23-26-14-8-7-9-15-26/h7-9,14-15,25,27-29,32H,3-6,10-13,16-24H2,1-2H3/t25?,27?,28?,29-,32?/m0/s1
InChIKeyPABDJVICOQLGRA-VPBKKEHVSA-N
XLogP7.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
CID 146220720
4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one
CID 21449127
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747
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 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 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
(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
benzyl heptadecanoate
CID 522569
benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
CID 154951506
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate (CID 162591381) is benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(=O)C(C)C[C@H]1C(COC2CCCCO2)CC(=O)C1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is PABDJVICOQLGRA-VPBKKEHVSA-N. The full InChI is InChI=1S/C34H50F2O6/c1-3-4-19-34(35,36)33(39)25(2)21-29-27(24-42-32-18-12-13-20-40-32)22-30(37)28(29)16-10-5-6-11-17-31(38)41-23-26-14-8-7-9-15-26/h7-9,14-15,25,27-29,32H,3-6,10-13,16-24H2,1-2H3/t25?,27?,28?,29-,32?/m0/s1.
What are the key properties of benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate?
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 592.76 g/mol, XLogP of 7.86, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 162591381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).