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

C31H38O7S — CID 10209590

IUPACphenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,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)OCC(=O)c2ccccc2)c1
InChIInChI=1S/C31H38O7S/c1-37-20-23-8-5-7-22(17-23)18-25(32)12-13-26-27(29(34)19-28(26)33)14-16-39-15-6-11-31(36)38-21-30(35)24-9-3-2-4-10-24/h2-5,7-10,12-13,17,25-28,32-33H,6,11,14-16,18-21H2,1H3/b13-12+/t25-,26-,27-,28-/m1/s1
InChIKeyIIZCLASNTSGCSX-YLVVOMCGSA-N
MW554.71 g/mol
LogP4.19
Rot. Bonds16

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

phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 10209590) has the molecular formula C31H38O7S and a molecular weight of 554.71 g/mol. Its IUPAC name is phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namephenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
PubChem CID10209590
Molecular FormulaC31H38O7S
Molecular Weight554.71 g/mol
Exact Mass554.23
IUPAC Namephenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,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)OCC(=O)c2ccccc2)c1
InChIInChI=1S/C31H38O7S/c1-37-20-23-8-5-7-22(17-23)18-25(32)12-13-26-27(29(34)19-28(26)33)14-16-39-15-6-11-31(36)38-21-30(35)24-9-3-2-4-10-24/h2-5,7-10,12-13,17,25-28,32-33H,6,11,14-16,18-21H2,1H3/b13-12+/t25-,26-,27-,28-/m1/s1
InChIKeyIIZCLASNTSGCSX-YLVVOMCGSA-N
XLogP4.19
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The IUPAC name of phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 10209590) is phenacyl 4-[2-[(1R,2R,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 phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The canonical SMILES for phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,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)OCC(=O)c2ccccc2)c1.
What is the InChIKey of phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The InChIKey is IIZCLASNTSGCSX-YLVVOMCGSA-N. The full InChI is InChI=1S/C31H38O7S/c1-37-20-23-8-5-7-22(17-23)18-25(32)12-13-26-27(29(34)19-28(26)33)14-16-39-15-6-11-31(36)38-21-30(35)24-9-3-2-4-10-24/h2-5,7-10,12-13,17,25-28,32-33H,6,11,14-16,18-21H2,1H3/b13-12+/t25-,26-,27-,28-/m1/s1.
What are the key properties of phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 554.71 g/mol, XLogP of 4.19, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 10209590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).