4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid

C25H25O15+ — CID 101119887

About 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid

4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid (PubChem CID 101119887) has the molecular formula C25H25O15+ and a molecular weight of 565.46 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 101119887
• Molecular Formula: C25H25O15+
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.12
• IUPAC Name: 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
• SMILES: O=C(CC(O)C(=O)O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,30,32-34H,7-8H2,(H4-,26,27,28,29,35,36)/p+1/t15?,18-,20-,21+,22-,25-/m1/s1
• InChIKey: ROSVQRYSFQBSRT-OFOGYDHUSA-O
• XLogP: -0.23
• TPSA: 255.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid (CID 101119887) is 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid is O=C(CC(O)C(=O)O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is ROSVQRYSFQBSRT-OFOGYDHUSA-O. The full InChI is InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,30,32-34H,7-8H2,(H4-,26,27,28,29,35,36)/p+1/t15?,18-,20-,21+,22-,25-/m1/s1.

What are the key properties of 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 565.46 g/mol, XLogP of -0.23, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 101119887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).