(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C23H32O5S — CID 139681791

IUPAC(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C\CCC(O)CCCO)C1=O
InChIInChI=1S/C23H32O5S/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/h2-4,11-13,17-18,24-25,27H,5-10,14-16H2,1H3/b20-13-
InChIKeyWRVSJRGMIFRNGQ-MOSHPQCFSA-N
MW420.57 g/mol
LogP3.64
Rot. Bonds13

About (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681791) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139681791
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C\CCC(O)CCCO)C1=O
InChIInChI=1S/C23H32O5S/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/h2-4,11-13,17-18,24-25,27H,5-10,14-16H2,1H3/b20-13-
InChIKeyWRVSJRGMIFRNGQ-MOSHPQCFSA-N
XLogP3.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.64
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

(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 15728580
[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate
CID 15728595
(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681858
(5E)-5-benzylidene-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681792
(5E)-4-hydroxy-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)-5-(pyridin-4-ylmethylidene)cyclopent-2-en-1-one
CID 139681869
6-phenoxyhexane-1,3-diol
CID 71343394
1,5-diphenoxypentan-3-ol
CID 5314309
7-phenoxyheptan-1-ol
CID 15856264
9-phenoxynon-1-en-4-ol
CID 86063840
(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
methyl 3-hydroxy-7-phenoxyheptanoate
CID 18767528
14-phenoxytetradecane-1,13-diol
CID 123918890

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681791) is (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is CSC1=CC(O)(CCCCOc2ccccc2)/C(=C\CCC(O)CCCO)C1=O.
What is the InChIKey of (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is WRVSJRGMIFRNGQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H32O5S/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/h2-4,11-13,17-18,24-25,27H,5-10,14-16H2,1H3/b20-13-.
What are the key properties of (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 420.57 g/mol, XLogP of 3.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).