dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate

C12H16O7 — CID 24973650

IUPACdimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(OC)C=CC12OCCO2
InChIInChI=1S/C12H16O7/c1-15-8-4-5-11(18-6-7-19-11)12(8,9(13)16-2)10(14)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyOHVKSVBGVYTBBB-UHFFFAOYSA-N
MW272.25 g/mol
LogP-0.35
Rot. Bonds3

About dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate

dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate (PubChem CID 24973650) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate
PubChem CID24973650
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namedimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(OC)C=CC12OCCO2
InChIInChI=1S/C12H16O7/c1-15-8-4-5-11(18-6-7-19-11)12(8,9(13)16-2)10(14)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyOHVKSVBGVYTBBB-UHFFFAOYSA-N
XLogP-0.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 135045392
dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate
CID 135072440
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate
CID 175733301
[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10389145
methyl (1R,2R)-2-acetyloxy-1-methylcyclopent-3-ene-1-carboxylate
CID 10679454
[(E,1R)-4-methyl-1-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)pent-2-enyl] acetate
CID 12122355
Diethyl 3-methyl-6,10-dioxaspiro[4.5]dec-1-ene-4,4-dicarboxylate
CID 13234726
Dimethyl 3-methoxy-6,10-dioxaspiro[4.5]dec-1-ene-4,4-dicarboxylate
CID 13234727
dimethyl 2-[(E)-1-methoxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 14637680
Dimethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)buta-2,3-dienyl]-2-prop-2-enylpropanedioate
CID 44254726
[(2S,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
CID 101348345
[(2R,5R)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl] acetate
CID 101348346

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate?
The IUPAC name of dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate (CID 24973650) is dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate?
The canonical SMILES for dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)C(OC)C=CC12OCCO2.
What is the InChIKey of dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate?
The InChIKey is OHVKSVBGVYTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-15-8-4-5-11(18-6-7-19-11)12(8,9(13)16-2)10(14)17-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate?
dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-methoxy-1,4-dioxaspiro[4.4]non-6-ene-9,9-dicarboxylate is sourced from PubChem (CID 24973650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).