(2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol

C22H25O11+ — CID 163155652

About (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol

(2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163155652) has the molecular formula C22H25O11+ and a molecular weight of 465.43 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 163155652
• Molecular Formula: C22H25O11+
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.14
• IUPAC Name: (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
• SMILES: COc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C22H24O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20-28H,8H2,1-2H3/p+1/t13-,18+,20+,21?,22+/m0/s1
• InChIKey: OZSGQVIRSHMMEC-SJJCZAFJSA-O
• XLogP: 0.61
• TPSA: 171.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol (CID 163155652) is (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol is COc1cc(C2[OH+]c3cc(O)cc(O)c3C=C2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol?

The InChIKey is OZSGQVIRSHMMEC-SJJCZAFJSA-O. The full InChI is InChI=1S/C22H24O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20-28H,8H2,1-2H3/p+1/t13-,18+,20+,21?,22+/m0/s1.

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

(2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 465.43 g/mol, XLogP of 0.61, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163155652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).