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

C12H18O3 — CID 167093040

IUPACmethyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)CCC1[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-SYUGHXRZSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

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

methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 167093040) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
PubChem CID167093040
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)CCC1[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-SYUGHXRZSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate (CID 167093040) is methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C[C@@]2(C)CCC1[C@H](C)C2=O.
What is the InChIKey of methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WCJZJNNMNMPVQA-SYUGHXRZSA-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 (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate?
methyl (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 (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 167093040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).