7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid

C21H38F2O4 — CID 71175323

IUPAC7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C21H38F2O4/c1-3-4-13-21(22,23)19(25)12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(26)27/h15-19,24-25H,3-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18+,19?/m1/s1
InChIKeyHMOGRABTSYZOSR-AQVVAKNZSA-N
MW392.53 g/mol
LogP5.01
Rot. Bonds14

About 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid

7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid (PubChem CID 71175323) has the molecular formula C21H38F2O4 and a molecular weight of 392.53 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid
PubChem CID71175323
Molecular FormulaC21H38F2O4
Molecular Weight392.53 g/mol
Exact Mass392.27
IUPAC Name7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C21H38F2O4/c1-3-4-13-21(22,23)19(25)12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(26)27/h15-19,24-25H,3-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18+,19?/m1/s1
InChIKeyHMOGRABTSYZOSR-AQVVAKNZSA-N
XLogP5.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]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-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid (CID 71175323) is 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid is CCCCC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C.
What is the InChIKey of 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The InChIKey is HMOGRABTSYZOSR-AQVVAKNZSA-N. The full InChI is InChI=1S/C21H38F2O4/c1-3-4-13-21(22,23)19(25)12-11-16-15(2)14-18(24)17(16)9-7-5-6-8-10-20(26)27/h15-19,24-25H,3-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18+,19?/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid has a molecular weight of 392.53 g/mol, XLogP of 5.01, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-methylcyclopentyl]heptanoic acid is sourced from PubChem (CID 71175323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).