2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23O11+ — CID 163172204

About 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163172204) has the molecular formula C21H23O11+ and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163172204
• Molecular Formula: C21H23O11+
• Molecular Weight: 451.40 g/mol
• Exact Mass: 451.12
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2/p+1
• InChIKey: VUUHCPBKEAYFDZ-UHFFFAOYSA-O
• XLogP: -0.34
• TPSA: 193.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163172204) is 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VUUHCPBKEAYFDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2/p+1.

What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 451.40 g/mol, XLogP of -0.34, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163172204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).