5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

C24H27O8- — CID 59043277

IUPAC5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)CC(=CC=C2C(=O)OC(C)(C)OC2=O)C=C(C=CC2=C([O-])OC(C)(C)OC2=O)C1
InChIInChI=1S/C24H28O8/c1-22(2)12-14(7-9-16-18(25)29-23(3,4)30-19(16)26)11-15(13-22)8-10-17-20(27)31-24(5,6)32-21(17)28/h7-11,25H,12-13H2,1-6H3/p-1
InChIKeyIELNAGSNEIGDEK-UHFFFAOYSA-M
MW443.47 g/mol
LogP2.86
Rot. Bonds3

About 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate

5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 59043277) has the molecular formula C24H27O8- and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

Compound Name5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
PubChem CID59043277
Molecular FormulaC24H27O8-
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
SMILESCC1(C)CC(=CC=C2C(=O)OC(C)(C)OC2=O)C=C(C=CC2=C([O-])OC(C)(C)OC2=O)C1
InChIInChI=1S/C24H28O8/c1-22(2)12-14(7-9-16-18(25)29-23(3,4)30-19(16)26)11-15(13-22)8-10-17-20(27)31-24(5,6)32-21(17)28/h7-11,25H,12-13H2,1-6H3/p-1
InChIKeyIELNAGSNEIGDEK-UHFFFAOYSA-M
XLogP2.86
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.86
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'}

Analyze 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate with MolForge

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Related Compounds

5-(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14902655
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
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-[(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
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
5-[3-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-2-propyl-1,3-dioxin-4-olate
CID 57549083
2-[3-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 57549113
5-[5-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 57553758
11-Methyl-3-[3-(11-methyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)prop-1-enyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 57695828
5-[(1E,3E)-5-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 58282962

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The IUPAC name of 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate (CID 59043277) is 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate.
What is the SMILES notation for 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The canonical SMILES for 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is CC1(C)CC(=CC=C2C(=O)OC(C)(C)OC2=O)C=C(C=CC2=C([O-])OC(C)(C)OC2=O)C1.
What is the InChIKey of 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
The InChIKey is IELNAGSNEIGDEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28O8/c1-22(2)12-14(7-9-16-18(25)29-23(3,4)30-19(16)26)11-15(13-22)8-10-17-20(27)31-24(5,6)32-21(17)28/h7-11,25H,12-13H2,1-6H3/p-1.
What are the key properties of 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate?
5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 443.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)ethylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 59043277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).