5-[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

C23H26O8 — CID 59043284

About 5-[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

5-[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 (PubChem CID 59043284) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-[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.

Molecular Properties

• Compound Name: 5-[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
• PubChem CID: 59043284
• Molecular Formula: C23H26O8
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.16
• IUPAC Name: 5-[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
• SMILES: CC1CCCCC12OC(=O)C(C=CC=CC=CC=C1C(=O)OC(C)(C)OC1=O)=C(O)O2
• InChI: InChI=1S/C23H26O8/c1-15-11-9-10-14-23(15)30-20(26)17(21(27)31-23)13-8-6-4-5-7-12-16-18(24)28-22(2,3)29-19(16)25/h4-8,12-13,15,26H,9-11,14H2,1-3H3
• InChIKey: YVFFZTLUPJNVFC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[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?

The IUPAC name of 5-[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 59043284) is 5-[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.

What is the SMILES notation for 5-[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?

The canonical SMILES for 5-[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 is CC1CCCCC12OC(=O)C(C=CC=CC=CC=C1C(=O)OC(C)(C)OC1=O)=C(O)O2.

What is the InChIKey of 5-[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?

The InChIKey is YVFFZTLUPJNVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8/c1-15-11-9-10-14-23(15)30-20(26)17(21(27)31-23)13-8-6-4-5-7-12-16-18(24)28-22(2,3)29-19(16)25/h4-8,12-13,15,26H,9-11,14H2,1-3H3.

What are the key properties of 5-[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?

5-[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 has a molecular weight of 430.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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 is sourced from PubChem (CID 59043284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).