diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate

C14H22O6 — CID 7367228

IUPACdiethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C
InChIInChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3/t8-,10-,11-,14+/m1/s1
InChIKeyOCWRIZLQAKGMPN-PYUPQCDSSA-N
MW286.32 g/mol
LogP0.70
Rot. Bonds4

About diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7367228) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7367228
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C
InChIInChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3/t8-,10-,11-,14+/m1/s1
InChIKeyOCWRIZLQAKGMPN-PYUPQCDSSA-N
XLogP0.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate
CID 71779224
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 99719546
diethyl (1R,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242599
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7367228) is diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C.
What is the InChIKey of diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OCWRIZLQAKGMPN-PYUPQCDSSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-19-12(16)10-8(3)11(13(17)20-6-2)14(4,18)7-9(10)15/h8,10-11,18H,5-7H2,1-4H3/t8-,10-,11-,14+/m1/s1.
What are the key properties of diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 286.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7367228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).