7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C20H27ClO5S — CID 22811387

IUPAC7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClO5S/c21-14-9-7-13(8-10-14)18(24)12-27-20-15(16(22)11-17(20)23)5-3-1-2-4-6-19(25)26/h7-10,15,17-18,20,23-24H,1-6,11-12H2,(H,25,26)/t15-,17?,18?,20+/m0/s1
InChIKeyOOXIPUGJAXOCBW-WVLNKYAVSA-N
MW414.95 g/mol
LogP3.85
Rot. Bonds11

About 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22811387) has the molecular formula C20H27ClO5S and a molecular weight of 414.95 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22811387
Molecular FormulaC20H27ClO5S
Molecular Weight414.95 g/mol
Exact Mass414.13
IUPAC Name7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClO5S/c21-14-9-7-13(8-10-14)18(24)12-27-20-15(16(22)11-17(20)23)5-3-1-2-4-6-19(25)26/h7-10,15,17-18,20,23-24H,1-6,11-12H2,(H,25,26)/t15-,17?,18?,20+/m0/s1
InChIKeyOOXIPUGJAXOCBW-WVLNKYAVSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.95
LogP ≤ 53.85
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

7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 54558561
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
CID 54104513
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 22802389
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
CID 54458275
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
CID 54202271
7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623891
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22811387) is 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OOXIPUGJAXOCBW-WVLNKYAVSA-N. The full InChI is InChI=1S/C20H27ClO5S/c21-14-9-7-13(8-10-14)18(24)12-27-20-15(16(22)11-17(20)23)5-3-1-2-4-6-19(25)26/h7-10,15,17-18,20,23-24H,1-6,11-12H2,(H,25,26)/t15-,17?,18?,20+/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 414.95 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22811387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).