[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate

C27H34O7S — CID 15728595

IUPAC[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C/C(CCCOC(C)=O)OC(C)=O)C1=O
InChIInChI=1S/C27H34O7S/c1-20(28)32-18-10-14-23(34-21(2)29)13-9-15-24-26(30)25(35-3)19-27(24,31)16-7-8-17-33-22-11-5-4-6-12-22/h4-6,9,11-13,15,19,23,31H,7-8,10,14,16-18H2,1-3H3/b13-9+,24-15+
InChIKeyLBUDFGDFNOSUNM-XZNKGKGBSA-N
MW502.63 g/mol
LogP4.55
Rot. Bonds14

About [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate

[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate (PubChem CID 15728595) has the molecular formula C27H34O7S and a molecular weight of 502.63 g/mol. Its IUPAC name is [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate
PubChem CID15728595
Molecular FormulaC27H34O7S
Molecular Weight502.63 g/mol
Exact Mass502.20
IUPAC Name[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate
SMILESCSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C/C(CCCOC(C)=O)OC(C)=O)C1=O
InChIInChI=1S/C27H34O7S/c1-20(28)32-18-10-14-23(34-21(2)29)13-9-15-24-26(30)25(35-3)19-27(24,31)16-7-8-17-33-22-11-5-4-6-12-22/h4-6,9,11-13,15,19,23,31H,7-8,10,14,16-18H2,1-3H3/b13-9+,24-15+
InChIKeyLBUDFGDFNOSUNM-XZNKGKGBSA-N
XLogP4.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-5-[(Z)-4,7-dihydroxyhept-2-enylidene]-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 15728580
(5E)-5-(4,7-dihydroxyheptylidene)-4-hydroxy-2-methylsulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
CID 139681791
(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
(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
[(E,6Z)-2,3-diacetyloxy-6-[2-hydroxy-5-oxo-2-(3-phenylpropyl)cyclopent-3-en-1-ylidene]hex-4-enyl] acetate
CID 19876920
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
1-(2-methylsulfanylphenyl)-3-(2-phenoxyethyl)urea
CID 86987075
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
(4-phenoxybutanoylamino) acetate
CID 175438575
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-(4-phenoxybutyl)-5-(3-pyridin-4-ylpropylidene)cyclopent-2-en-1-one
CID 139681798

Frequently Asked Questions

What is the IUPAC name of [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate?
The IUPAC name of [(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) is [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate.
What is the SMILES notation for [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate?
The canonical SMILES for [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate is CSC1=CC(O)(CCCCOc2ccccc2)/C(=C/C=C/C(CCCOC(C)=O)OC(C)=O)C1=O.
What is the InChIKey of [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate?
The InChIKey is LBUDFGDFNOSUNM-XZNKGKGBSA-N. The full InChI is InChI=1S/C27H34O7S/c1-20(28)32-18-10-14-23(34-21(2)29)13-9-15-24-26(30)25(35-3)19-27(24,31)16-7-8-17-33-22-11-5-4-6-12-22/h4-6,9,11-13,15,19,23,31H,7-8,10,14,16-18H2,1-3H3/b13-9+,24-15+.
What are the key properties of [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate?
[(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate has a molecular weight of 502.63 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,7Z)-4-acetyloxy-7-[2-hydroxy-4-methylsulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]hept-5-enyl] acetate is sourced from PubChem (CID 15728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).