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

C25H36O6S — CID 68979814

IUPACethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
InChIInChI=1S/C25H36O6S/c1-3-31-25(29)8-5-12-32-13-11-22-21(23(27)16-24(22)28)10-9-20(26)15-18-6-4-7-19(14-18)17-30-2/h4,6-7,9-10,14,20-23,26-27H,3,5,8,11-13,15-17H2,1-2H3/b10-9+/t20-,21+,22-,23-/m1/s1
InChIKeyFOVWBLLHFNVPRX-FPDSUONTSA-N
MW464.62 g/mol
LogP3.33
Rot. Bonds14

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

ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 68979814) has the molecular formula C25H36O6S and a molecular weight of 464.62 g/mol. Its IUPAC name is ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
PubChem CID68979814
Molecular FormulaC25H36O6S
Molecular Weight464.62 g/mol
Exact Mass464.22
IUPAC Nameethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
InChIInChI=1S/C25H36O6S/c1-3-31-25(29)8-5-12-32-13-11-22-21(23(27)16-24(22)28)10-9-20(26)15-18-6-4-7-19(14-18)17-30-2/h4,6-7,9-10,14,20-23,26-27H,3,5,8,11-13,15-17H2,1-2H3/b10-9+/t20-,21+,22-,23-/m1/s1
InChIKeyFOVWBLLHFNVPRX-FPDSUONTSA-N
XLogP3.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.33
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 ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The IUPAC name of 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) is ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The canonical SMILES for ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is CCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1.
What is the InChIKey of ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The InChIKey is FOVWBLLHFNVPRX-FPDSUONTSA-N. The full InChI is InChI=1S/C25H36O6S/c1-3-31-25(29)8-5-12-32-13-11-22-21(23(27)16-24(22)28)10-9-20(26)15-18-6-4-7-19(14-18)17-30-2/h4,6-7,9-10,14,20-23,26-27H,3,5,8,11-13,15-17H2,1-2H3/b10-9+/t20-,21+,22-,23-/m1/s1.
What are the key properties of ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 464.62 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 68979814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).