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

C25H42F2O5 — CID 71171425

IUPAC7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C25H42F2O5/c1-2-3-17-25(26,27)22(28)16-14-20-19(10-6-4-5-7-11-23(29)30)13-15-21(20)32-24-12-8-9-18-31-24/h19-21,24H,2-18H2,1H3,(H,29,30)/t19-,20+,21+,24?/m0/s1
InChIKeyHYTWFRFWFOFXSA-HNDAIFNISA-N
MW460.60 g/mol
LogP6.52
Rot. Bonds16

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

7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 71171425) has the molecular formula C25H42F2O5 and a molecular weight of 460.60 g/mol. Its IUPAC name is 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID71171425
Molecular FormulaC25H42F2O5
Molecular Weight460.60 g/mol
Exact Mass460.30
IUPAC Name7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)CC[C@H]1OC1CCCCO1
InChIInChI=1S/C25H42F2O5/c1-2-3-17-25(26,27)22(28)16-14-20-19(10-6-4-5-7-11-23(29)30)13-15-21(20)32-24-12-8-9-18-31-24/h19-21,24H,2-18H2,1H3,(H,29,30)/t19-,20+,21+,24?/m0/s1
InChIKeyHYTWFRFWFOFXSA-HNDAIFNISA-N
XLogP6.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 71171425) is 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)CC[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is HYTWFRFWFOFXSA-HNDAIFNISA-N. The full InChI is InChI=1S/C25H42F2O5/c1-2-3-17-25(26,27)22(28)16-14-20-19(10-6-4-5-7-11-23(29)30)13-15-21(20)32-24-12-8-9-18-31-24/h19-21,24H,2-18H2,1H3,(H,29,30)/t19-,20+,21+,24?/m0/s1.
What are the key properties of 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 460.60 g/mol, XLogP of 6.52, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 71171425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).