diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C20H25BrO7 — CID 2937761

IUPACdiethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)12-9-11(21)7-8-14(12)26-4/h7-9,15-17,25H,5-6,10H2,1-4H3
InChIKeyUEFCRCRJRYXOGX-UHFFFAOYSA-N
MW457.32 g/mol
LogP2.62
Rot. Bonds6

About diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2937761) has the molecular formula C20H25BrO7 and a molecular weight of 457.32 g/mol. Its IUPAC name is diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2937761
Molecular FormulaC20H25BrO7
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Namediethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)12-9-11(21)7-8-14(12)26-4/h7-9,15-17,25H,5-6,10H2,1-4H3
InChIKeyUEFCRCRJRYXOGX-UHFFFAOYSA-N
XLogP2.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 386761
Diethyl 4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-cyclohexanedicarboxylate
CID 2952363
Diallyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3236670
Diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327
Diethyl 4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2854559
(6-Bromo-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850097
Diethyl 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2847400
Diethyl 4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2939758
1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-, 2-(4-(phenylmethoxy)phenyl)-, diethyl ester
CID 3049329
6-bromo-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 16228564
5-Bromo-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 372187
methyl (4S)-6-bromo-4-[(1R)-1-methoxycarbonyl-2-oxo-propyl]-2-methyl-4H-chromene-3-carboxylate
CID 118723065

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2937761) is diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cc(Br)ccc1OC.
What is the InChIKey of diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is UEFCRCRJRYXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO7/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)12-9-11(21)7-8-14(12)26-4/h7-9,15-17,25H,5-6,10H2,1-4H3.
What are the key properties of diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 457.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-bromo-2-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2937761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).