dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate

C12H14O6 — CID 98538878

IUPACdimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@H]2CC[C@@H]1C(=O)[C@H]2C(=O)OC
InChIInChI=1S/C12H14O6/c1-17-11(15)7-5-3-4-6(9(7)13)8(10(5)14)12(16)18-2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeySIGHTNXEEHRSBY-SOSBWXJGSA-N
MW254.24 g/mol
LogP-0.26
Rot. Bonds2

About dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate

dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate (PubChem CID 98538878) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
PubChem CID98538878
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@H]2CC[C@@H]1C(=O)[C@H]2C(=O)OC
InChIInChI=1S/C12H14O6/c1-17-11(15)7-5-3-4-6(9(7)13)8(10(5)14)12(16)18-2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeySIGHTNXEEHRSBY-SOSBWXJGSA-N
XLogP-0.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
CID 10801036
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
methyl (1R,2S,4R,5S)-4-(hydroxymethyl)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 50937390
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850
methyl 7-amino-2,3-dioxobicyclo[3.2.2]nonane-6-carboxylate;hydrochloride
CID 66666059
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate (CID 98538878) is dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate is COC(=O)[C@H]1C(=O)[C@@H]2CC[C@@H]1C(=O)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate?
The InChIKey is SIGHTNXEEHRSBY-SOSBWXJGSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-11(15)7-5-3-4-6(9(7)13)8(10(5)14)12(16)18-2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-.
What are the key properties of dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate?
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate is sourced from PubChem (CID 98538878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).