methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate

C21H34F2O5 — CID 15200565

IUPACmethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h15-16,18,25H,3-14H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyOJBNBTKPGFWPFT-JFIYKMOQSA-N
MW404.49 g/mol
LogP4.24
Rot. Bonds14

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

methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 15200565) has the molecular formula C21H34F2O5 and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID15200565
Molecular FormulaC21H34F2O5
Molecular Weight404.49 g/mol
Exact Mass404.24
IUPAC Namemethyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H34F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h15-16,18,25H,3-14H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyOJBNBTKPGFWPFT-JFIYKMOQSA-N
XLogP4.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 15200565) is methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate is CCCC(F)(F)C(=O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is OJBNBTKPGFWPFT-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H34F2O5/c1-3-13-21(22,23)19(26)11-8-10-16-15(17(24)14-18(16)25)9-6-4-5-7-12-20(27)28-2/h15-16,18,25H,3-14H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 404.49 g/mol, XLogP of 4.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 15200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).