ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate

C26H28O3 — CID 102394821

IUPACethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)C(C)=C(CC)[C@H](c2ccccc2)/C1=C/c1ccccc1
InChIInChI=1S/C26H28O3/c1-5-21-18(3)24(27)26(4,25(28)29-6-2)22(17-19-13-9-7-10-14-19)23(21)20-15-11-8-12-16-20/h7-17,23H,5-6H2,1-4H3/b22-17-/t23-,26+/m0/s1
InChIKeyTUHZYYRRNLNDLX-JEIPJYKLSA-N
MW388.51 g/mol
LogP5.73
Rot. Bonds5

About ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate

ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 102394821) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
PubChem CID102394821
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Nameethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)C(C)=C(CC)[C@H](c2ccccc2)/C1=C/c1ccccc1
InChIInChI=1S/C26H28O3/c1-5-21-18(3)24(27)26(4,25(28)29-6-2)22(17-19-13-9-7-10-14-19)23(21)20-15-11-8-12-16-20/h7-17,23H,5-6H2,1-4H3/b22-17-/t23-,26+/m0/s1
InChIKeyTUHZYYRRNLNDLX-JEIPJYKLSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
Triphenylacetic Acid Methyl Ester
CID 231627
Ethyl acetylphenylacetate
CID 95389
Ethyl diphenylacetate
CID 226748
Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
4-Methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
CID 44583823
methyl 2-(3-benzoylphenyl)(311C)propanoate
CID 46218266
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate (CID 102394821) is ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C)C(=O)C(C)=C(CC)[C@H](c2ccccc2)/C1=C/c1ccccc1.
What is the InChIKey of ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is TUHZYYRRNLNDLX-JEIPJYKLSA-N. The full InChI is InChI=1S/C26H28O3/c1-5-21-18(3)24(27)26(4,25(28)29-6-2)22(17-19-13-9-7-10-14-19)23(21)20-15-11-8-12-16-20/h7-17,23H,5-6H2,1-4H3/b22-17-/t23-,26+/m0/s1.
What are the key properties of ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102394821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).