3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

C21H23O8- — CID 20754292

IUPAC3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCC1CCCCC12OC(=O)C(/C=C/C=C/C=C1C(=O)OC(C)(C)OC1=O)=C([O-])O2
InChIInChI=1S/C21H24O8/c1-13-9-7-8-12-21(13)28-18(24)15(19(25)29-21)11-6-4-5-10-14-16(22)26-20(2,3)27-17(14)23/h4-6,10-11,13,24H,7-9,12H2,1-3H3/p-1/b5-4+,11-6+
InChIKeyISYQMQIKZLEPHI-LJIKRCSCSA-M
MW403.41 g/mol
LogP1.91
Rot. Bonds3

About 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (PubChem CID 20754292) has the molecular formula C21H23O8- and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.

Molecular Properties

Compound Name3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
PubChem CID20754292
Molecular FormulaC21H23O8-
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCC1CCCCC12OC(=O)C(/C=C/C=C/C=C1C(=O)OC(C)(C)OC1=O)=C([O-])O2
InChIInChI=1S/C21H24O8/c1-13-9-7-8-12-21(13)28-18(24)15(19(25)29-21)11-6-4-5-10-14-16(22)26-20(2,3)27-17(14)23/h4-6,10-11,13,24H,7-9,12H2,1-3H3/p-1/b5-4+,11-6+
InChIKeyISYQMQIKZLEPHI-LJIKRCSCSA-M
XLogP1.91
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate with MolForge

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Related Compounds

3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008211
3-[(2E,4E,6E)-7-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008213
11-methyl-3-[(1E,3E)-5-(11-methyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 18335867
3-[(2E)-2-[3-[(E)-2-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650807
3-[(2E,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-4-methylpenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650809
3-[(2Z,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methoxypenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650810
3-[(2E,4E)-5-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)-3-methylpenta-2,4-dienylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 20650811
5-[(2E,4E,6E)-7-(2-hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650823
2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate
CID 20754277
3-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 20754294
5-[(2E)-2-[3-[(E)-2-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 22976723
3-Buta-1,3-dienyl-12-but-2-enylidene-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione
CID 57549121

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The IUPAC name of 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (CID 20754292) is 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.
What is the SMILES notation for 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The canonical SMILES for 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is CC1CCCCC12OC(=O)C(/C=C/C=C/C=C1C(=O)OC(C)(C)OC1=O)=C([O-])O2.
What is the InChIKey of 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The InChIKey is ISYQMQIKZLEPHI-LJIKRCSCSA-M. The full InChI is InChI=1S/C21H24O8/c1-13-9-7-8-12-21(13)28-18(24)15(19(25)29-21)11-6-4-5-10-14-16(22)26-20(2,3)27-17(14)23/h4-6,10-11,13,24H,7-9,12H2,1-3H3/p-1/b5-4+,11-6+.
What are the key properties of 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate has a molecular weight of 403.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is sourced from PubChem (CID 20754292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).