5-[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

C19H20O8 — CID 59043308

IUPAC5-[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
SMILESCC1(C)OC(=O)C(=CC=CC=CC=CC2=C(O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3
InChIKeyRZLPTCPTXQFCKZ-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.50
Rot. Bonds4

About 5-[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

5-[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 (PubChem CID 59043308) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-[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.

Molecular Properties

Compound Name5-[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
PubChem CID59043308
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name5-[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
SMILESCC1(C)OC(=O)C(=CC=CC=CC=CC2=C(O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3
InChIKeyRZLPTCPTXQFCKZ-UHFFFAOYSA-N
XLogP2.50
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.50
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'}

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Related Compounds

2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258
CID 134971871
CID 134971871
Methyl 2-hydroxy-4-methoxycarbonyloxy-6-oxopyran-3-carboxylate
CID 139090469
Methyl 5-(5-acetyl-6-oxopyran-2-yl)-2-hydroxy-6-oxopyran-3-carboxylate
CID 136852819
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-[(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

Frequently Asked Questions

What is the IUPAC name of 5-[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?
The IUPAC name of 5-[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 59043308) is 5-[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.
What is the SMILES notation for 5-[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?
The canonical SMILES for 5-[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 is CC1(C)OC(=O)C(=CC=CC=CC=CC2=C(O)OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[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?
The InChIKey is RZLPTCPTXQFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-11,20H,1-4H3.
What are the key properties of 5-[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?
5-[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 has a molecular weight of 376.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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 is sourced from PubChem (CID 59043308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).