diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate

C20H24O5 — CID 102204126

IUPACdiethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1
InChIKeyKEAADDPRMCRUFR-OTOKDRCRSA-N
MW344.41 g/mol
LogP2.83
Rot. Bonds6

About diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate

diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate (PubChem CID 102204126) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
PubChem CID102204126
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1
InChIKeyKEAADDPRMCRUFR-OTOKDRCRSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate 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

diethyl 2-[(2-oxo-1-phenylcyclopentyl)methyl]propanedioate
CID 132820039
ethyl N-[(3S)-5-oxo-2,2-diphenyloxolan-3-yl]carbamate
CID 101097406
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
ethyl (1R,5S,7S)-8,8-dimethyl-3-oxo-1-phenyl-2-oxa-6-azabicyclo[3.2.1]octane-7-carboxylate
CID 11833604
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
ethyl 4-oxo-1-phenyl-2,3-dihydropyridine-2-carboxylate
CID 58819942
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
CID 57413166
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate (CID 102204126) is diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CC(=O)C=C[C@]1(C)c1ccccc1.
What is the InChIKey of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
The InChIKey is KEAADDPRMCRUFR-OTOKDRCRSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-24-18(22)17(19(23)25-5-2)16-13-15(21)11-12-20(16,3)14-9-7-6-8-10-14/h6-12,16-17H,4-5,13H2,1-3H3/t16?,20-/m1/s1.
What are the key properties of diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate?
diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate has a molecular weight of 344.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate is sourced from PubChem (CID 102204126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).