(3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H23O13+ — CID 135030653

About (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 135030653) has the molecular formula C23H23O13+ and a molecular weight of 507.42 g/mol. Its IUPAC name is (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 135030653
• Molecular Formula: C23H23O13+
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.11
• IUPAC Name: (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2OC(C(=O)O)[C@H](O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17?,18-,19?,21?,23+/m1/s1
• InChIKey: UYZBTMBWXANOMA-QJLGUMDFSA-O
• XLogP: 0.79
• TPSA: 206.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	0.79
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 (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 135030653) is (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2OC(C(=O)O)[C@H](O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UYZBTMBWXANOMA-QJLGUMDFSA-O. The full InChI is InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17?,18-,19?,21?,23+/m1/s1.

What are the key properties of (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 507.42 g/mol, XLogP of 0.79, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 135030653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).