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

C23H27O12+ — CID 163175856

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

2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163175856) has the molecular formula C23H27O12+ and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163175856
• Molecular Formula: C23H27O12+
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O
• InChI: InChI=1S/C23H26O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,13,17,19-21,23-30H,8H2,1-2H3/p+1
• InChIKey: XEYUPPGTGJQLLO-UHFFFAOYSA-O
• XLogP: -0.37
• TPSA: 191.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.46
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 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163175856) is 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O.

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

The InChIKey is XEYUPPGTGJQLLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,13,17,19-21,23-30H,8H2,1-2H3/p+1.

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

2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 495.46 g/mol, XLogP of -0.37, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).