3-[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

C23H26O8 — CID 73164429

About 3-[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

3-[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 (PubChem CID 73164429) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-[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.

Molecular Properties

• Compound Name: 3-[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
• PubChem CID: 73164429
• Molecular Formula: C23H26O8
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-[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
• SMILES: O=C1OC2(CCCCC2)OC(=O)C1=CC=CC=CC1=C(O)OC2(CCCCC2)OC1=O
• InChI: InChI=1S/C23H26O8/c24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23/h1,4-5,10-11,24H,2-3,6-9,12-15H2
• InChIKey: MUNQYDGVYJUZFB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	3.79
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 3-[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?

The IUPAC name of 3-[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 73164429) is 3-[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.

What is the SMILES notation for 3-[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?

The canonical SMILES for 3-[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 is O=C1OC2(CCCCC2)OC(=O)C1=CC=CC=CC1=C(O)OC2(CCCCC2)OC1=O.

What is the InChIKey of 3-[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?

The InChIKey is MUNQYDGVYJUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8/c24-18-16(19(25)29-22(28-18)12-6-2-7-13-22)10-4-1-5-11-17-20(26)30-23(31-21(17)27)14-8-3-9-15-23/h1,4-5,10-11,24H,2-3,6-9,12-15H2.

What are the key properties of 3-[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?

3-[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 has a molecular weight of 430.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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 is sourced from PubChem (CID 73164429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).