[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide

C22H21INO7+ — CID 161361662

About [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide

[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide (PubChem CID 161361662) has the molecular formula C22H21INO7+ and a molecular weight of 538.31 g/mol. Its IUPAC name is [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide
• PubChem CID: 161361662
• Molecular Formula: C22H21INO7+
• Molecular Weight: 538.31 g/mol
• Exact Mass: 538.04
• IUPAC Name: [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide
• SMILES: C[n+]1cccc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)c1.I
• InChI: InChI=1S/C22H19NO7.HI/c1-23-6-2-3-13(11-23)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-4-5-16(25)18(27)7-12;/h2-9,11,20-21H,10H2,1H3,(H3-,24,25,26,27);1H/p+1/t20-,21?;/m1./s1
• InChIKey: KIBTZJOQRMRFFM-RTIDRIBKSA-O
• XLogP: 2.85
• TPSA: 120.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.31
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide?

The IUPAC name of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide (CID 161361662) is [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide.

What is the SMILES notation for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide?

The canonical SMILES for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide is C[n+]1cccc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)c1.I.

What is the InChIKey of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide?

The InChIKey is KIBTZJOQRMRFFM-RTIDRIBKSA-O. The full InChI is InChI=1S/C22H19NO7.HI/c1-23-6-2-3-13(11-23)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-4-5-16(25)18(27)7-12;/h2-9,11,20-21H,10H2,1H3,(H3-,24,25,26,27);1H/p+1/t20-,21?;/m1./s1.

What are the key properties of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide?

[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide has a molecular weight of 538.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide is sourced from PubChem (CID 161361662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).