[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

C₂₂H₁₈O₉ — CID 162662101

About [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate

[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162662101) has the molecular formula C₂₂H₁₈O₉ and a molecular weight of 426.38 g/mol. Its IUPAC name is [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162662101
• Molecular Formula: C₂₂H₁₈O₉
• Molecular Weight: 426.38 g/mol
• Exact Mass: 426.10
• IUPAC Name: [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C22H18O9/c23-14-3-1-10(5-16(14)25)19-4-2-13-15(24)8-12(9-20(13)31-19)30-22(29)11-6-17(26)21(28)18(27)7-11/h1,3,5-9,19,23-28H,2,4H2/t19-/m1/s1
• InChIKey: NVRXFMBHGMQBOP-LJQANCHMSA-N
• XLogP: 3.21
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.38
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate (CID 162662101) is [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate is O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is NVRXFMBHGMQBOP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18O9/c23-14-3-1-10(5-16(14)25)19-4-2-13-15(24)8-12(9-20(13)31-19)30-22(29)11-6-17(26)21(28)18(27)7-11/h1,3,5-9,19,23-28H,2,4H2/t19-/m1/s1.

What are the key properties of [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate?

[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 426.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162662101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162662101 — identifiers, structure, computed properties (public domain)

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