diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate

C18H23NO6 — CID 99735408

IUPACdiethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccnc1
InChIInChI=1S/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3/t13-,14+,15-,18-/m1/s1
InChIKeyOZEKMLJYTCPRAI-BASYENTBSA-N
MW349.38 g/mol
LogP1.25
Rot. Bonds5

About diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate

diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate (PubChem CID 99735408) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
PubChem CID99735408
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccnc1
InChIInChI=1S/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3/t13-,14+,15-,18-/m1/s1
InChIKeyOZEKMLJYTCPRAI-BASYENTBSA-N
XLogP1.25
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate (CID 99735408) is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccnc1.
What is the InChIKey of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate?
The InChIKey is OZEKMLJYTCPRAI-BASYENTBSA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-24-16(21)14-12(20)9-18(3,23)15(17(22)25-5-2)13(14)11-7-6-8-19-10-11/h6-8,10,13-15,23H,4-5,9H2,1-3H3/t13-,14+,15-,18-/m1/s1.
What are the key properties of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate?
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 99735408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).