8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid

C25H20O11 — CID 143418157

About 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid

8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid (PubChem CID 143418157) has the molecular formula C25H20O11 and a molecular weight of 496.42 g/mol. Its IUPAC name is 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid
• PubChem CID: 143418157
• Molecular Formula: C25H20O11
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.10
• IUPAC Name: 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid
• SMILES: O=C(O)C1=CCC(=O)C2=C(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)C=CCC=C2O1
• InChI: InChI=1S/C25H20O11/c26-13(12-34-17-6-3-7-19-23(17)15(28)10-21(36-19)25(31)32)11-33-16-4-1-2-5-18-22(16)14(27)8-9-20(35-18)24(29)30/h1,3-7,9-10,13,26H,2,8,11-12H2,(H,29,30)(H,31,32)
• InChIKey: CZZQQAZZOHVREH-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid?

The IUPAC name of 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid (CID 143418157) is 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid.

What is the SMILES notation for 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid?

The canonical SMILES for 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid is O=C(O)C1=CCC(=O)C2=C(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)C=CCC=C2O1.

What is the InChIKey of 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid?

The InChIKey is CZZQQAZZOHVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O11/c26-13(12-34-17-6-3-7-19-23(17)15(28)10-21(36-19)25(31)32)11-33-16-4-1-2-5-18-22(16)14(27)8-9-20(35-18)24(29)30/h1,3-7,9-10,13,26H,2,8,11-12H2,(H,29,30)(H,31,32).

What are the key properties of 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid?

8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid has a molecular weight of 496.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid is sourced from PubChem (CID 143418157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).