ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate

C24H28O6S — CID 14594793

IUPACethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate
SMILESCCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1C(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H28O6S/c1-4-6-8-11-17(25)14-15-19-22(20(28-3)16-21(26)30-19)23(24(27)29-5-2)31-18-12-9-7-10-13-18/h7,9-10,12-16,23H,4-6,8,11H2,1-3H3/b15-14+
InChIKeyCPJKOXLDQCLDAD-CCEZHUSRSA-N
MW444.55 g/mol
LogP5.21
Rot. Bonds12

About ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate

ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate (PubChem CID 14594793) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate
PubChem CID14594793
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Nameethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate
SMILESCCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1C(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H28O6S/c1-4-6-8-11-17(25)14-15-19-22(20(28-3)16-21(26)30-19)23(24(27)29-5-2)31-18-12-9-7-10-13-18/h7,9-10,12-16,23H,4-6,8,11H2,1-3H3/b15-14+
InChIKeyCPJKOXLDQCLDAD-CCEZHUSRSA-N
XLogP5.21
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
Ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642658
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
CID 134873953
Ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 134887766
Methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate
CID 138970642
2H-Pyran-5-acetic acid, 6-(bromomethyl)-4-methoxy-2-oxo-alpha-(phenylthio)-, ethyl ester
CID 572985
methyl (E,4R)-4-(2-phenylsulfanylpropanoyloxy)hept-2-enoate
CID 10426285

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate (CID 14594793) is ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate is CCCCCC(=O)/C=C/c1oc(=O)cc(OC)c1C(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate?
The InChIKey is CPJKOXLDQCLDAD-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H28O6S/c1-4-6-8-11-17(25)14-15-19-22(20(28-3)16-21(26)30-19)23(24(27)29-5-2)31-18-12-9-7-10-13-18/h7,9-10,12-16,23H,4-6,8,11H2,1-3H3/b15-14+.
What are the key properties of ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate?
ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate has a molecular weight of 444.55 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate is sourced from PubChem (CID 14594793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).