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

C28H38O5S — CID 139681858

IUPAC(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESO=C1C(SC2CCCCC2)=CC(O)(CCCCOc2ccccc2)/C1=C\C=C\C(O)CCCO
InChIInChI=1S/C28H38O5S/c29-19-10-12-22(30)11-9-17-25-27(31)26(34-24-15-5-2-6-16-24)21-28(25,32)18-7-8-20-33-23-13-3-1-4-14-23/h1,3-4,9,11,13-14,17,21-22,24,29-30,32H,2,5-8,10,12,15-16,18-20H2/b11-9+,25-17-
InChIKeyAIAVPNSUBPRQTE-DYDDGPENSA-N
MW486.67 g/mol
LogP5.12
Rot. Bonds13

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

(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139681858) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139681858
Molecular FormulaC28H38O5S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESO=C1C(SC2CCCCC2)=CC(O)(CCCCOc2ccccc2)/C1=C\C=C\C(O)CCCO
InChIInChI=1S/C28H38O5S/c29-19-10-12-22(30)11-9-17-25-27(31)26(34-24-15-5-2-6-16-24)21-28(25,32)18-7-8-20-33-23-13-3-1-4-14-23/h1,3-4,9,11,13-14,17,21-22,24,29-30,32H,2,5-8,10,12,15-16,18-20H2/b11-9+,25-17-
InChIKeyAIAVPNSUBPRQTE-DYDDGPENSA-N
XLogP5.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139681858) is (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one is O=C1C(SC2CCCCC2)=CC(O)(CCCCOc2ccccc2)/C1=C\C=C\C(O)CCCO.
What is the InChIKey of (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is AIAVPNSUBPRQTE-DYDDGPENSA-N. The full InChI is InChI=1S/C28H38O5S/c29-19-10-12-22(30)11-9-17-25-27(31)26(34-24-15-5-2-6-16-24)21-28(25,32)18-7-8-20-33-23-13-3-1-4-14-23/h1,3-4,9,11,13-14,17,21-22,24,29-30,32H,2,5-8,10,12,15-16,18-20H2/b11-9+,25-17-.
What are the key properties of (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
(5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 486.67 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-cyclohexylsulfanyl-5-[(E)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139681858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).