ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate

C22H22O4 — CID 135056082

IUPACethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22O4/c1-3-22(21(25)26-4-2)18(16-13-9-6-10-14-16)17(19(23)20(22)24)15-11-7-5-8-12-15/h5-14,18,23H,3-4H2,1-2H3/t18-,22-/m0/s1
InChIKeyXSGNBTIHFZBDQS-AVRDEDQJSA-N
MW350.41 g/mol
LogP4.28
Rot. Bonds5

About ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate

ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 135056082) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID135056082
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Nameethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H22O4/c1-3-22(21(25)26-4-2)18(16-13-9-6-10-14-16)17(19(23)20(22)24)15-11-7-5-8-12-15/h5-14,18,23H,3-4H2,1-2H3/t18-,22-/m0/s1
InChIKeyXSGNBTIHFZBDQS-AVRDEDQJSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate 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

Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
Ethyl 5-methyl-3-oxo-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carboxylate
CID 12617807
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-phenylheptanoic acid
CID 44311014
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71825911
ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5338937
Ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 3403541
Ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4189741
Ethyl 2-benzhydryl-3-oxobutanoate
CID 11580226

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate (CID 135056082) is ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(CC)C(=O)C(O)=C(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is XSGNBTIHFZBDQS-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H22O4/c1-3-22(21(25)26-4-2)18(16-13-9-6-10-14-16)17(19(23)20(22)24)15-11-7-5-8-12-15/h5-14,18,23H,3-4H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate?
ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-1-ethyl-3-hydroxy-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 135056082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).