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

C23H25O8- — CID 20754294

IUPAC3-[(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
SMILESO=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC2(CCCCC2)OC1=O
InChIInChI=1S/C23H26O8/c24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23/h1,4-5,10-11,24H,2-3,6-9,12-15H2/p-1/b5-1+,10-4+
InChIKeyMUNQYDGVYJUZFB-YTIQKUADSA-M
MW429.45 g/mol
LogP2.59
Rot. Bonds3

About 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

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 (PubChem CID 20754294) has the molecular formula C23H25O8- and a molecular weight of 429.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID20754294
Molecular FormulaC23H25O8-
Molecular Weight429.45 g/mol
Exact Mass429.16
IUPAC Name3-[(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
SMILESO=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC2(CCCCC2)OC1=O
InChIInChI=1S/C23H26O8/c24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23/h1,4-5,10-11,24H,2-3,6-9,12-15H2/p-1/b5-1+,10-4+
InChIKeyMUNQYDGVYJUZFB-YTIQKUADSA-M
XLogP2.59
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.59
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-(2,4-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 with MolForge

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Launch Full Analysis

Related Compounds

12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate
CID 57648708
5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate
CID 58904219
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,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-(2,2-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
5-[(1E,3E,5E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 22976727

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/C=C/C1=C([O-])OC2(CCCCC2)OC1=O.
What is the InChIKey of 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?
The InChIKey is MUNQYDGVYJUZFB-YTIQKUADSA-M. The full InChI is InChI=1S/C23H26O8/c24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23/h1,4-5,10-11,24H,2-3,6-9,12-15H2/p-1/b5-1+,10-4+.
What are the key properties of 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?
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 has a molecular weight of 429.45 g/mol, XLogP of 2.59, 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-(2,4-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 is sourced from PubChem (CID 20754294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).