4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C25H27O13+ — CID 163140653

About 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 163140653) has the molecular formula C25H27O13+ and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 163140653
• Molecular Formula: C25H27O13+
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.14
• IUPAC Name: 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)cc2)C(O)C(O)C1O
• InChI: InChI=1S/C25H26O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-28,32-34H,5-6,10H2,(H,29,30)/p+1
• InChIKey: JQQDZCURAVXYDJ-UHFFFAOYSA-O
• XLogP: 0.37
• TPSA: 216.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 163140653) is 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)cc2)C(O)C(O)C1O.

What is the InChIKey of 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is JQQDZCURAVXYDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-28,32-34H,5-6,10H2,(H,29,30)/p+1.

What are the key properties of 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid?

4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 535.48 g/mol, XLogP of 0.37, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 163140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).