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

C20H26O6 — CID 1083480

IUPACdiethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H26O6/c1-5-25-18(22)16-14(21)11-20(4,24)17(19(23)26-6-2)15(16)13-9-7-12(3)8-10-13/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20-/m1/s1
InChIKeyONOVZUNPHDZFBJ-AXVVYFOYSA-N
MW362.42 g/mol
LogP2.16
Rot. Bonds5

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

diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 1083480) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID1083480
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H26O6/c1-5-25-18(22)16-14(21)11-20(4,24)17(19(23)26-6-2)15(16)13-9-7-12(3)8-10-13/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20-/m1/s1
InChIKeyONOVZUNPHDZFBJ-AXVVYFOYSA-N
XLogP2.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 1083480) is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is ONOVZUNPHDZFBJ-AXVVYFOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-25-18(22)16-14(21)11-20(4,24)17(19(23)26-6-2)15(16)13-9-7-12(3)8-10-13/h7-10,15-17,24H,5-6,11H2,1-4H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 1083480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).