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

C25H29O8- — CID 18335867

IUPAC11-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
SMILESCC1CCCCC12OC(=O)C(=C/C=C/C=C/C1=C([O-])OC3(CCCCC3C)OC1=O)C(=O)O2
InChIInChI=1S/C25H30O8/c1-16-10-6-8-14-24(16)30-20(26)18(21(27)31-24)12-4-3-5-13-19-22(28)32-25(33-23(19)29)15-9-7-11-17(25)2/h3-5,12-13,16-17,26H,6-11,14-15H2,1-2H3/p-1/b5-3+,12-4+,19-13-
InChIKeyXVHNHKIBXZSCNE-QWBDDDIYSA-M
MW457.50 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 18335867) has the molecular formula C25H29O8- and a molecular weight of 457.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID18335867
Molecular FormulaC25H29O8-
Molecular Weight457.50 g/mol
Exact Mass457.19
IUPAC Name11-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
SMILESCC1CCCCC12OC(=O)C(=C/C=C/C=C/C1=C([O-])OC3(CCCCC3C)OC1=O)C(=O)O2
InChIInChI=1S/C25H30O8/c1-16-10-6-8-14-24(16)30-20(26)18(21(27)31-24)12-4-3-5-13-19-22(28)32-25(33-23(19)29)15-9-7-11-17(25)2/h3-5,12-13,16-17,26H,6-11,14-15H2,1-2H3/p-1/b5-3+,12-4+,19-13-
InChIKeyXVHNHKIBXZSCNE-QWBDDDIYSA-M
XLogP3.08
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.08
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'}

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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
5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
CID 13008214
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-(2,2-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
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
3-[3-(2,4-Dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-methylprop-1-enyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 57553652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCCC12OC(=O)C(=C/C=C/C=C/C1=C([O-])OC3(CCCCC3C)OC1=O)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is XVHNHKIBXZSCNE-QWBDDDIYSA-M. The full InChI is InChI=1S/C25H30O8/c1-16-10-6-8-14-24(16)30-20(26)18(21(27)31-24)12-4-3-5-13-19-22(28)32-25(33-23(19)29)15-9-7-11-17(25)2/h3-5,12-13,16-17,26H,6-11,14-15H2,1-2H3/p-1/b5-3+,12-4+,19-13-.
What are the key properties of 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?
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 has a molecular weight of 457.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18335867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).