methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C24H34O6S — CID 69048285

IUPACmethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)C=C[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1
InChIInChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyFBQUXLIJKPWCAO-CIAFKFPVSA-N
MW450.60 g/mol
LogP2.94
Rot. Bonds13

About methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 69048285) has the molecular formula C24H34O6S and a molecular weight of 450.60 g/mol. Its IUPAC name is methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
PubChem CID69048285
Molecular FormulaC24H34O6S
Molecular Weight450.60 g/mol
Exact Mass450.21
IUPAC Namemethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)C=C[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1
InChIInChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyFBQUXLIJKPWCAO-CIAFKFPVSA-N
XLogP2.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
2-hexoxyethyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292429
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
[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 10122078
1-cyclohexyloxycarbonyloxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292949
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-[2-[4-(hydroxymethyl)phenyl]ethyl]cyclopentan-1-one
CID 10202607

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The IUPAC name of 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) is methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is COCc1cccc(C[C@H](O)C=C[C@@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1.
What is the InChIKey of methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The InChIKey is FBQUXLIJKPWCAO-CIAFKFPVSA-N. The full InChI is InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 450.60 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 69048285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).