5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H24O8 — CID 59110951

IUPAC5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C1(C)OC(=O)C(/C=C/C=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)=C(O)O1
InChIInChI=1S/C21H24O8/c1-13(2)21(5)28-18(24)15(19(25)29-21)12-10-8-6-7-9-11-14-16(22)26-20(3,4)27-17(14)23/h6-13,24H,1-5H3/b8-6+,9-7+,12-10+
InChIKeyWEUANDBJWPECGN-CAPISXRISA-N
MW404.42 g/mol
LogP3.13
Rot. Bonds5

About 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 59110951) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID59110951
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C1(C)OC(=O)C(/C=C/C=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)=C(O)O1
InChIInChI=1S/C21H24O8/c1-13(2)21(5)28-18(24)15(19(25)29-21)12-10-8-6-7-9-11-14-16(22)26-20(3,4)27-17(14)23/h6-13,24H,1-5H3/b8-6+,9-7+,12-10+
InChIKeyWEUANDBJWPECGN-CAPISXRISA-N
XLogP3.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.13
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
CID 139090469
5-[(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13954421
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-(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
5-[(1E,3E)-5-[2,2-bis(hydroxymethyl)-4,6-dioxo-1,3-dioxan-5-ylidene]penta-1,3-dienyl]-2,2-bis(hydroxymethyl)-6-oxo-1,3-dioxin-4-olate
CID 20754288
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
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
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
5-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 57553725

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 59110951) is 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)C1(C)OC(=O)C(/C=C/C=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)=C(O)O1.
What is the InChIKey of 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WEUANDBJWPECGN-CAPISXRISA-N. The full InChI is InChI=1S/C21H24O8/c1-13(2)21(5)28-18(24)15(19(25)29-21)12-10-8-6-7-9-11-14-16(22)26-20(3,4)27-17(14)23/h6-13,24H,1-5H3/b8-6+,9-7+,12-10+.
What are the key properties of 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 404.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6E)-7-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59110951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).