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

C20H34F2O5 — CID 10271828

IUPAC7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=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
InChIKeyPNVYHTHOCKTJCO-MWPGWRTMSA-N
MW392.48 g/mol
LogP3.94
Rot. Bonds14

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

7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 10271828) has the molecular formula C20H34F2O5 and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID10271828
Molecular FormulaC20H34F2O5
Molecular Weight392.48 g/mol
Exact Mass392.24
IUPAC Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=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
InChIKeyPNVYHTHOCKTJCO-MWPGWRTMSA-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 ≤ 500392.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Lubiprostone
CID 157920
Dihydroprostaglandin E1
CID 161273
13,14-dihydro-15-keto-PGE1
CID 165284
7-[3-Hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
CID 1428
Cobiprostone
CID 16757521
7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 10405773
7-((1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 9800568
7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 656719
7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
tetranor-PGDM
CID 44600448
tetranor-PGDM-d6
CID 126456037
(+/-) Methyl-11alpha,16-dihydroxy-16-methyl-9-oxoprostan-1-oate
CID 53675869

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 10271828) is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC(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-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PNVYHTHOCKTJCO-MWPGWRTMSA-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.
What are the key properties of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 392.48 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 7-[(1R,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 10271828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).