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

C24H28O8 — CID 22976723

IUPAC5-[(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
SMILESCC1(C)CC(/C=C/C2=C(O)OC(C)(C)OC2=O)=C/C(=C/C=C2C(=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/b9-7+,15-8-
InChIKeyIELNAGSNEIGDEK-BQEXZDMRSA-N
MW444.48 g/mol
LogP4.06
Rot. Bonds3

About 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

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 (PubChem CID 22976723) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID22976723
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name5-[(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
SMILESCC1(C)CC(/C=C/C2=C(O)OC(C)(C)OC2=O)=C/C(=C/C=C2C(=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/b9-7+,15-8-
InChIKeyIELNAGSNEIGDEK-BQEXZDMRSA-N
XLogP4.06
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

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
5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
5-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650822
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
5-[(2E,4E,6E)-7-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650824
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-[3-(4-Hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57549084
5-[5-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57553759
3-[3-(2-Hydroxy-11-methyl-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)prop-2-enylidene]-11-methyl-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 57695829
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
5-[(1E,3E,5E)-7-(2,2-diethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-2,2-diethyl-6-oxo-1,3-dioxin-4-olate
CID 58282964
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(/C=C/C2=C(O)OC(C)(C)OC2=O)=C/C(=C/C=C2C(=O)OC(C)(C)OC2=O)C1.
What is the InChIKey of 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?
The InChIKey is IELNAGSNEIGDEK-BQEXZDMRSA-N. 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/b9-7+,15-8-.
What are the key properties of 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?
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 has a molecular weight of 444.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22976723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).