2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23O10+ — CID 163181276

About 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163181276) has the molecular formula C21H23O10+ and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163181276
• Molecular Formula: C21H23O10+
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OC2=CC(O)=CC3[OH+]C(c4ccc(O)c(O)c4)=CC=C23)C(O)C(O)C1O
• InChI: InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,15,17-28H,8H2/p+1
• InChIKey: ZEPPNEKSNREXAS-UHFFFAOYSA-O
• XLogP: -0.57
• TPSA: 172.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163181276) is 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2=CC(O)=CC3[OH+]C(c4ccc(O)c(O)c4)=CC=C23)C(O)C(O)C1O.

What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZEPPNEKSNREXAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,15,17-28H,8H2/p+1.

What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 435.41 g/mol, XLogP of -0.57, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-8aH-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163181276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).