7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

C25H40F2O6 — CID 58601719

IUPAC7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31)/t18-,19-,21-,24?/m1/s1
InChIKeyKPXLSWFJVXGWOV-ZFIPPKMNSA-N
MW474.59 g/mol
LogP5.70
Rot. Bonds16

About 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (PubChem CID 58601719) has the molecular formula C25H40F2O6 and a molecular weight of 474.59 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
PubChem CID58601719
Molecular FormulaC25H40F2O6
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31)/t18-,19-,21-,24?/m1/s1
InChIKeyKPXLSWFJVXGWOV-ZFIPPKMNSA-N
XLogP5.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.70
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 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (CID 58601719) is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is KPXLSWFJVXGWOV-ZFIPPKMNSA-N. The full InChI is InChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31)/t18-,19-,21-,24?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 474.59 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 58601719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).