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

C13H20O6 — CID 7336364

IUPACdiethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@](C)(O)CC1=O
InChIInChI=1S/C13H20O6/c1-4-18-11(15)8-6-9(12(16)19-5-2)13(3,17)7-10(8)14/h8-9,17H,4-7H2,1-3H3/t8-,9-,13-/m0/s1
InChIKeyMFZCOZQVWJIXPD-RVBZMBCESA-N
MW272.30 g/mol
LogP0.46
Rot. Bonds4

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

diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7336364) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7336364
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@](C)(O)CC1=O
InChIInChI=1S/C13H20O6/c1-4-18-11(15)8-6-9(12(16)19-5-2)13(3,17)7-10(8)14/h8-9,17H,4-7H2,1-3H3/t8-,9-,13-/m0/s1
InChIKeyMFZCOZQVWJIXPD-RVBZMBCESA-N
XLogP0.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.46
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,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7367228
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 7336364) is diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)[C@@](C)(O)CC1=O.
What is the InChIKey of diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is MFZCOZQVWJIXPD-RVBZMBCESA-N. The full InChI is InChI=1S/C13H20O6/c1-4-18-11(15)8-6-9(12(16)19-5-2)13(3,17)7-10(8)14/h8-9,17H,4-7H2,1-3H3/t8-,9-,13-/m0/s1.
What are the key properties of diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7336364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).