5-[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

C19H22O8 — CID 59043293

IUPAC5-[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
SMILESCC(C)C1(C)OC(=O)C(C=CC=CC=C2C(=O)OC(C)(C)OC2=O)=C(O)O1
InChIInChI=1S/C19H22O8/c1-11(2)19(5)26-16(22)13(17(23)27-19)10-8-6-7-9-12-14(20)24-18(3,4)25-15(12)21/h6-11,22H,1-5H3
InChIKeyNXTYYAKQRMAWQZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.58
Rot. Bonds4

About 5-[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

5-[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 (PubChem CID 59043293) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-[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.

Molecular Properties

Compound Name5-[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
PubChem CID59043293
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name5-[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
SMILESCC(C)C1(C)OC(=O)C(C=CC=CC=C2C(=O)OC(C)(C)OC2=O)=C(O)O1
InChIInChI=1S/C19H22O8/c1-11(2)19(5)26-16(22)13(17(23)27-19)10-8-6-7-9-12-14(20)24-18(3,4)25-15(12)21/h6-11,22H,1-5H3
InChIKeyNXTYYAKQRMAWQZ-UHFFFAOYSA-N
XLogP2.58
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.58
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-[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 with MolForge

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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-[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?
The IUPAC name of 5-[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 59043293) is 5-[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.
What is the SMILES notation for 5-[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?
The canonical SMILES for 5-[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 is CC(C)C1(C)OC(=O)C(C=CC=CC=C2C(=O)OC(C)(C)OC2=O)=C(O)O1.
What is the InChIKey of 5-[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?
The InChIKey is NXTYYAKQRMAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8/c1-11(2)19(5)26-16(22)13(17(23)27-19)10-8-6-7-9-12-14(20)24-18(3,4)25-15(12)21/h6-11,22H,1-5H3.
What are the key properties of 5-[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?
5-[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 has a molecular weight of 378.38 g/mol, XLogP of 2.58, 4 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-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59043293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).