dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate

C12H16O6 — CID 121003810

IUPACdimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC2(C1)OCCO2
InChIInChI=1S/C12H16O6/c1-15-9(13)11(10(14)16-2)4-3-5-12(8-11)17-6-7-18-12/h3,5H,4,6-8H2,1-2H3
InChIKeyPJSHFLGYFTWNGH-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.41
Rot. Bonds2

About dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate

dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate (PubChem CID 121003810) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate
PubChem CID121003810
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=CC2(C1)OCCO2
InChIInChI=1S/C12H16O6/c1-15-9(13)11(10(14)16-2)4-3-5-12(8-11)17-6-7-18-12/h3,5H,4,6-8H2,1-2H3
InChIKeyPJSHFLGYFTWNGH-UHFFFAOYSA-N
XLogP0.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-iodo-1,3-dioxolane-2-carboxylate
CID 146529890
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
2-methoxycarbonyl-3H-furan-2-carboxylic acid
CID 141135172
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
(4-methoxycarbonyloxan-4-yl)azanium
CID 34178932
methyl 8',8'-dimethyl-7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydronaphthalene]-4'a-carboxylate
CID 23631609
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
methyl 11,14,14-trimethyl-1,4-dioxadispiro[4.2.58.25]pentadeca-6,10-diene-7-carboxylate
CID 11266763

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate?
The IUPAC name of dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate (CID 121003810) is dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)CC=CC2(C1)OCCO2.
What is the InChIKey of dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate?
The InChIKey is PJSHFLGYFTWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-9(13)11(10(14)16-2)4-3-5-12(8-11)17-6-7-18-12/h3,5H,4,6-8H2,1-2H3.
What are the key properties of dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate?
dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dioxaspiro[4.5]dec-6-ene-9,9-dicarboxylate is sourced from PubChem (CID 121003810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).