2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid

C21H29FO5S — CID 54104513

IUPAC2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C21H29FO5S/c1-13(23)12-28-20-17(18(24)11-19(20)25)6-4-2-3-5-16(21(26)27)14-7-9-15(22)10-8-14/h7-10,13,16-17,19-20,23,25H,2-6,11-12H2,1H3,(H,26,27)/t13?,16?,17-,19?,20+/m0/s1
InChIKeyNCUKFJRNTXLEOU-GAUALXERSA-N
MW412.52 g/mol
LogP3.38
Rot. Bonds11

About 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid

2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 54104513) has the molecular formula C21H29FO5S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID54104513
Molecular FormulaC21H29FO5S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C21H29FO5S/c1-13(23)12-28-20-17(18(24)11-19(20)25)6-4-2-3-5-16(21(26)27)14-7-9-15(22)10-8-14/h7-10,13,16-17,19-20,23,25H,2-6,11-12H2,1H3,(H,26,27)/t13?,16?,17-,19?,20+/m0/s1
InChIKeyNCUKFJRNTXLEOU-GAUALXERSA-N
XLogP3.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
CID 54458275
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
CID 54202271
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
CID 54118558
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
2-(4-fluorophenyl)nonanoic acid
CID 79434490
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
2-(4-fluorophenyl)heptanoic acid
CID 79435490
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxy-2-methylpropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]hept-2-enoic acid
CID 70591789
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
methyl 2-[(4-fluorophenyl)methyl]-7-[(1S,2R)-3-hydroxy-2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]hept-5-enoate
CID 54565464

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid (CID 54104513) is 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid is CC(O)CS[C@H]1C(O)CC(=O)[C@@H]1CCCCCC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NCUKFJRNTXLEOU-GAUALXERSA-N. The full InChI is InChI=1S/C21H29FO5S/c1-13(23)12-28-20-17(18(24)11-19(20)25)6-4-2-3-5-16(21(26)27)14-7-9-15(22)10-8-14/h7-10,13,16-17,19-20,23,25H,2-6,11-12H2,1H3,(H,26,27)/t13?,16?,17-,19?,20+/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid?
2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 412.52 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54104513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).