diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate

C21H28O6 — CID 101041543

IUPACdiethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCCC[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-4-26-20(23)18(21(24)27-5-2)16-8-6-7-9-17(16)19(22)14-10-12-15(25-3)13-11-14/h10-13,16-18H,4-9H2,1-3H3/t16-,17-/m1/s1
InChIKeyVJPDGGQNNNIWAU-IAGOWNOFSA-N
MW376.45 g/mol
LogP3.43
Rot. Bonds8

About diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate

diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate (PubChem CID 101041543) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
PubChem CID101041543
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namediethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCCC[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28O6/c1-4-26-20(23)18(21(24)27-5-2)16-8-6-7-9-17(16)19(22)14-10-12-15(25-3)13-11-14/h10-13,16-18H,4-9H2,1-3H3/t16-,17-/m1/s1
InChIKeyVJPDGGQNNNIWAU-IAGOWNOFSA-N
XLogP3.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
(2-aminocyclohexyl)-(4-propoxyphenyl)methanone
CID 116579889
ethyl 3-[cyclopropyl-(4-methoxybenzoyl)amino]-2-methylpropanoate
CID 84559994
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
diethyl 2-[(2R,3S)-2-(2,5-dimethoxyphenyl)oxolan-3-yl]propanedioate
CID 122396445
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 132602980
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57161588

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate (CID 101041543) is diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CCCC[C@H]1C(=O)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate?
The InChIKey is VJPDGGQNNNIWAU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H28O6/c1-4-26-20(23)18(21(24)27-5-2)16-8-6-7-9-17(16)19(22)14-10-12-15(25-3)13-11-14/h10-13,16-18H,4-9H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate?
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate has a molecular weight of 376.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate is sourced from PubChem (CID 101041543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).