7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C20H32F2O5 — CID 67578151

IUPAC7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-13(2)12-20(21,22)18(25)10-9-15-14(16(23)11-17(15)24)7-5-3-4-6-8-19(26)27/h13-15,17,24H,3-12H2,1-2H3,(H,26,27)/t14-,15-,17-/m1/s1
InChIKeyPTDRZHBAWADRFE-BFYDXBDKSA-N
MW390.47 g/mol
LogP4.01
Rot. Bonds13

About 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 67578151) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID67578151
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32F2O5/c1-13(2)12-20(21,22)18(25)10-9-15-14(16(23)11-17(15)24)7-5-3-4-6-8-19(26)27/h13-15,17,24H,3-12H2,1-2H3,(H,26,27)/t14-,15-,17-/m1/s1
InChIKeyPTDRZHBAWADRFE-BFYDXBDKSA-N
XLogP4.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 161448753
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
8-[(1R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71684390
8-[(1R,2R,5S)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 35022131
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71751558
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
methane;propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);propan-2-yl 9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoate
CID 160783039

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 67578151) is 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CC(C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PTDRZHBAWADRFE-BFYDXBDKSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-13(2)12-20(21,22)18(25)10-9-15-14(16(23)11-17(15)24)7-5-3-4-6-8-19(26)27/h13-15,17,24H,3-12H2,1-2H3,(H,26,27)/t14-,15-,17-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 390.47 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 67578151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).