5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one

C23H28O5S — CID 86746913

IUPAC5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one
SMILESCS(=O)C1=CC(=CCCCOc2ccccc2)C(=C/C=C\C(O)CCCO)C1=O
InChIInChI=1S/C23H28O5S/c1-29(27)22-17-18(9-5-6-16-28-20-12-3-2-4-13-20)21(23(22)26)14-7-10-19(25)11-8-15-24/h2-4,7,9-10,12-14,17,19,24-25H,5-6,8,11,15-16H2,1H3/b10-7-,18-9?,21-14?
InChIKeyHEFBWWUZTNTXJW-FLEMGNLESA-N
MW416.54 g/mol
LogP3.23
Rot. Bonds11

About 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one

5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one (PubChem CID 86746913) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one
PubChem CID86746913
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one
SMILESCS(=O)C1=CC(=CCCCOc2ccccc2)C(=C/C=C\C(O)CCCO)C1=O
InChIInChI=1S/C23H28O5S/c1-29(27)22-17-18(9-5-6-16-28-20-12-3-2-4-13-20)21(23(22)26)14-7-10-19(25)11-8-15-24/h2-4,7,9-10,12-14,17,19,24-25H,5-6,8,11,15-16H2,1H3/b10-7-,18-9?,21-14?
InChIKeyHEFBWWUZTNTXJW-FLEMGNLESA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one?
The IUPAC name of 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one (CID 86746913) is 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one?
The canonical SMILES for 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one is CS(=O)C1=CC(=CCCCOc2ccccc2)C(=C/C=C\C(O)CCCO)C1=O.
What is the InChIKey of 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one?
The InChIKey is HEFBWWUZTNTXJW-FLEMGNLESA-N. The full InChI is InChI=1S/C23H28O5S/c1-29(27)22-17-18(9-5-6-16-28-20-12-3-2-4-13-20)21(23(22)26)14-7-10-19(25)11-8-15-24/h2-4,7,9-10,12-14,17,19,24-25H,5-6,8,11,15-16H2,1H3/b10-7-,18-9?,21-14?.
What are the key properties of 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one?
5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one has a molecular weight of 416.54 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 86746913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).