3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol

C21H23O10+ — CID 163161455

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol (PubChem CID 163161455) has the molecular formula C21H23O10+ and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol.

Molecular Properties

• Compound Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol
• PubChem CID: 163161455
• Molecular Formula: C21H23O10+
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.13
• IUPAC Name: 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol
• SMILES: COc1cc(C2=C(OC3OC(CO)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O
• InChI: InChI=1S/C21H22O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,14,17-19,21-27H,8H2,1H3/p+1
• InChIKey: RDYNTSQITMFGKZ-UHFFFAOYSA-O
• XLogP: 0.26
• TPSA: 161.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol?

The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol (CID 163161455) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol.

What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol?

The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol is COc1cc(C2=C(OC3OC(CO)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O.

What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol?

The InChIKey is RDYNTSQITMFGKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,14,17-19,21-27H,8H2,1H3/p+1.

What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol?

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol has a molecular weight of 435.41 g/mol, XLogP of 0.26, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-1-ium-5,7-diol is sourced from PubChem (CID 163161455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).