(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C23H30O5S — CID 15728580

IUPAC(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C\C(O)CCCO)C1=O
InChIInChI=1S/C23H30O5S/c1-29-21-17-23(27,14-5-6-16-28-19-11-3-2-4-12-19)20(22(21)26)13-7-9-18(25)10-8-15-24/h2-4,7,9,11-13,17-18,24-25,27H,5-6,8,10,14-16H2,1H3/b9-7-,20-13+
InChIKeyTTYCPWCOWCUKKS-QFVJZTAWSA-N
MW418.56 g/mol
LogP3.41
Rot. Bonds12

About (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 15728580) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID15728580
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C\C(O)CCCO)C1=O
InChIInChI=1S/C23H30O5S/c1-29-21-17-23(27,14-5-6-16-28-19-11-3-2-4-12-19)20(22(21)26)13-7-9-18(25)10-8-15-24/h2-4,7,9,11-13,17-18,24-25,27H,5-6,8,10,14-16H2,1H3/b9-7-,20-13+
InChIKeyTTYCPWCOWCUKKS-QFVJZTAWSA-N
XLogP3.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681858
(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681791
(5Z)-3-butyl-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681794
(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681792
5-[(Z)-4,7-dihydroxyhept-2-enylidene]-2-methylsulfinyl-4-(4-phenoxybutylidene)cyclopent-2-en-1-one
CID 86746913
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one
CID 139681869
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-5-[(4-nitrophenyl)methylidene]-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681803
methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
CID 139681878
7-phenoxyheptan-1-ol
CID 15856264
6-phenoxyhexane-1,3-diol
CID 71343394
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
CID 139681798
(6Z,8E,10E)-5,12-dihydroxy-13-phenoxytrideca-6,8,10-trienoic acid
CID 88681398

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 15728580) is (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is CSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C\C(O)CCCO)C1=O.
What is the InChIKey of (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is TTYCPWCOWCUKKS-QFVJZTAWSA-N. The full InChI is InChI=1S/C23H30O5S/c1-29-21-17-23(27,14-5-6-16-28-19-11-3-2-4-12-19)20(22(21)26)13-7-9-18(25)10-8-15-24/h2-4,7,9,11-13,17-18,24-25,27H,5-6,8,10,14-16H2,1H3/b9-7-,20-13+.
What are the key properties of (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 418.56 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 15728580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).