methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

C12H18O3 — CID 11424356

IUPACmethyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)CC[C@@H]1[C@H](C)C2=O
InChIInChI=1S/C12H18O3/c1-7-8-4-5-12(2,10(7)13)6-9(8)11(14)15-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1
InChIKeyWCJZJNNMNMPVQA-FNOROQBZSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

About methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate

methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 11424356) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
PubChem CID11424356
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C)CC[C@@H]1[C@H](C)C2=O
InChIInChI=1S/C12H18O3/c1-7-8-4-5-12(2,10(7)13)6-9(8)11(14)15-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1
InChIKeyWCJZJNNMNMPVQA-FNOROQBZSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892
methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 597176
methyl 1-cyclopropyl-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 118454106
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (CID 11424356) is methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(C)CC[C@@H]1[C@H](C)C2=O.
What is the InChIKey of methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WCJZJNNMNMPVQA-FNOROQBZSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-8-4-5-12(2,10(7)13)6-9(8)11(14)15-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1.
What are the key properties of methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 11424356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).