4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid

C23H32O6S — CID 91381816

IUPAC4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(CC(=O)CCC2C(O)CC(=O)C2CCSCCCC(=O)O)c1
InChIInChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,19-21,25H,3,6-11,13-15H2,1H3,(H,27,28)
InChIKeyNOUYUUZVBWZGOP-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.28
Rot. Bonds14

About 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid

4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid (PubChem CID 91381816) has the molecular formula C23H32O6S and a molecular weight of 436.57 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
PubChem CID91381816
Molecular FormulaC23H32O6S
Molecular Weight436.57 g/mol
Exact Mass436.19
IUPAC Name4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
SMILESCOCc1cccc(CC(=O)CCC2C(O)CC(=O)C2CCSCCCC(=O)O)c1
InChIInChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,19-21,25H,3,6-11,13-15H2,1H3,(H,27,28)
InChIKeyNOUYUUZVBWZGOP-UHFFFAOYSA-N
XLogP3.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid
CID 15478928
methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69048285
ethyl 4-[2-[3-hydroxy-2-[3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 74047102
ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 68979814
2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
CID 91423212
2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
CID 68981850
8-[(1R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71684390
8-[(1R,2R,5S)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 35022131
4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate
CID 69291281
(2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 90691848
4-ethylsulfanylbutanoic acid;3-[4-[3-(methoxymethyl)phenyl]butyl]cyclopentan-1-one
CID 142954552
2-hexoxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292428

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid (CID 91381816) is 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid is COCc1cccc(CC(=O)CCC2C(O)CC(=O)C2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid?
The InChIKey is NOUYUUZVBWZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,19-21,25H,3,6-11,13-15H2,1H3,(H,27,28).
What are the key properties of 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid?
4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid has a molecular weight of 436.57 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-hydroxy-2-[4-[3-(methoxymethyl)phenyl]-3-oxobutyl]-5-oxocyclopentyl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 91381816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).