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

C20H34F2O5 — CID 131709045

IUPAC2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILES[2H]C([2H])(CCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)C(F)(F)CCCC)CC([2H])([2H])C(=O)O
InChIInChI=1S/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17-18,24-25H,2-13H2,1H3,(H,26,27)/t14-,15-,17-,18?/m1/s1/i5D2,9D2
InChIKeyPNVYHTHOCKTJCO-FBRQBILGSA-N
MW396.51 g/mol
LogP3.94
Rot. Bonds14

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

2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 131709045) has the molecular formula C20H34F2O5 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID131709045
Molecular FormulaC20H34F2O5
Molecular Weight396.51 g/mol
Exact Mass396.26
IUPAC Name2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILES[2H]C([2H])(CCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)C(F)(F)CCCC)CC([2H])([2H])C(=O)O
InChIInChI=1S/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17-18,24-25H,2-13H2,1H3,(H,26,27)/t14-,15-,17-,18?/m1/s1/i5D2,9D2
InChIKeyPNVYHTHOCKTJCO-FBRQBILGSA-N
XLogP3.94
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
CID 18648359
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-2,2,3,3,4,4-hexadeuterio-6-oxooctanoic acid
CID 87094813
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
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

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 131709045) is 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is [2H]C([2H])(CCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(O)C(F)(F)CCCC)CC([2H])([2H])C(=O)O.
What is the InChIKey of 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PNVYHTHOCKTJCO-FBRQBILGSA-N. The full InChI is InChI=1S/C20H34F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h14-15,17-18,24-25H,2-13H2,1H3,(H,26,27)/t14-,15-,17-,18?/m1/s1/i5D2,9D2.
What are the key properties of 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 396.51 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetradeuterio-7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 131709045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).