5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

C15H14O8 — CID 161446023

IUPAC5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1OC(=O)C(=CC=CC=CC2=C(O)OC(C)OC2=O)C(=O)O1
InChIInChI=1S/C15H14O8/c1-8-20-12(16)10(13(17)21-8)6-4-3-5-7-11-14(18)22-9(2)23-15(11)19/h3-9,16H,1-2H3/b5-3?,6-4?,11-7-
InChIKeyADJUKECTMUYYBA-ZKLVRREISA-N
MW322.27 g/mol
LogP1.16
Rot. Bonds3

About 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 161446023) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID161446023
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC1OC(=O)C(=CC=CC=CC2=C(O)OC(C)OC2=O)C(=O)O1
InChIInChI=1S/C15H14O8/c1-8-20-12(16)10(13(17)21-8)6-4-3-5-7-11-14(18)22-9(2)23-15(11)19/h3-9,16H,1-2H3/b5-3?,6-4?,11-7-
InChIKeyADJUKECTMUYYBA-ZKLVRREISA-N
XLogP1.16
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 161446023) is 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is CC1OC(=O)C(=CC=CC=CC2=C(O)OC(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is ADJUKECTMUYYBA-ZKLVRREISA-N. The full InChI is InChI=1S/C15H14O8/c1-8-20-12(16)10(13(17)21-8)6-4-3-5-7-11-14(18)22-9(2)23-15(11)19/h3-9,16H,1-2H3/b5-3?,6-4?,11-7-.
What are the key properties of 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 322.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 161446023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).