dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate

C12H16O5 — CID 25208497

IUPACdimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC12CCC(=O)CC2
InChIInChI=1S/C12H16O5/c1-16-9(14)12(10(15)17-2)7-11(12)5-3-8(13)4-6-11/h3-7H2,1-2H3
InChIKeyLFKKBUKMPCNUKW-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.85
Rot. Bonds2

About dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate

dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate (PubChem CID 25208497) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
PubChem CID25208497
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC12CCC(=O)CC2
InChIInChI=1S/C12H16O5/c1-16-9(14)12(10(15)17-2)7-11(12)5-3-8(13)4-6-11/h3-7H2,1-2H3
InChIKeyLFKKBUKMPCNUKW-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R)-6-trimethylsilyloxyspiro[2.5]oct-6-ene-2,2-dicarboxylate
CID 25208498
methyl 1-acetamido-4-oxocyclohexane-1-carboxylate
CID 10584690
methyl 1-cyano-4-oxocyclohexane-1-carboxylate
CID 10821265
methyl 4-oxo-1-prop-2-ynylcyclohexane-1-carboxylate
CID 130055263
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 2-aminospiro[2.2]pentane-2-carboxylate;hydrochloride
CID 67031096
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
CID 13394829
methyl 2-aminospiro[2.4]heptane-2-carboxylate;hydrochloride
CID 67031572

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate (CID 25208497) is dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC12CCC(=O)CC2.
What is the InChIKey of dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate?
The InChIKey is LFKKBUKMPCNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-16-9(14)12(10(15)17-2)7-11(12)5-3-8(13)4-6-11/h3-7H2,1-2H3.
What are the key properties of dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate?
dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxospiro[2.5]octane-2,2-dicarboxylate is sourced from PubChem (CID 25208497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).