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

C22H32O5S — CID 54558561

IUPAC7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)CCc1ccccc1
InChIInChI=1S/C22H32O5S/c23-17(13-12-16-8-4-3-5-9-16)15-28-22-18(19(24)14-20(22)25)10-6-1-2-7-11-21(26)27/h3-5,8-9,17-18,20,22-23,25H,1-2,6-7,10-15H2,(H,26,27)/t17?,18-,20?,22+/m0/s1
InChIKeyZOXRWFOFFINESR-RXYWUWFVSA-N
MW408.56 g/mol
LogP3.46
Rot. Bonds13

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

7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid (PubChem CID 54558561) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
PubChem CID54558561
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)CCc1ccccc1
InChIInChI=1S/C22H32O5S/c23-17(13-12-16-8-4-3-5-9-16)15-28-22-18(19(24)14-20(22)25)10-6-1-2-7-11-21(26)27/h3-5,8-9,17-18,20,22-23,25H,1-2,6-7,10-15H2,(H,26,27)/t17?,18-,20?,22+/m0/s1
InChIKeyZOXRWFOFFINESR-RXYWUWFVSA-N
XLogP3.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.46
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)-2-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22811387
7-[(1S,2R)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802463
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-naphthalen-2-ylpropyl)sulfanyl-5-oxocyclopentyl]heptanoic acid
CID 22802389
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
CID 54104513
7-[(1R,2R,5S)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypentyl]-5-hydroxy-3-oxocyclopentyl]heptanoic acid
CID 67000883
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
CID 54202271
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid (CID 54558561) is 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1C(=O)CC(O)[C@@H]1SCC(O)CCc1ccccc1.
What is the InChIKey of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
The InChIKey is ZOXRWFOFFINESR-RXYWUWFVSA-N. The full InChI is InChI=1S/C22H32O5S/c23-17(13-12-16-8-4-3-5-9-16)15-28-22-18(19(24)14-20(22)25)10-6-1-2-7-11-21(26)27/h3-5,8-9,17-18,20,22-23,25H,1-2,6-7,10-15H2,(H,26,27)/t17?,18-,20?,22+/m0/s1.
What are the key properties of 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid has a molecular weight of 408.56 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-4-phenylbutyl)sulfanyl-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54558561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).