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

C22H15N3O11 — CID 88561123

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

[(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 88561123) has the molecular formula C22H15N3O11 and a molecular weight of 497.37 g/mol. Its IUPAC name is [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 88561123
• Molecular Formula: C22H15N3O11
• Molecular Weight: 497.37 g/mol
• Exact Mass: 497.07
• IUPAC Name: [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=Nc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(N=O)c(N=O)c1)O2
• InChI: InChI=1S/C22H15N3O11/c26-10-5-12(23-32)11-7-18(36-22(31)9-3-15(28)20(30)16(29)4-9)21(35-17(11)6-10)8-1-13(24-33)19(25-34)14(27)2-8/h1-6,18,21,26-30H,7H2/t18-,21-/m1/s1
• InChIKey: BIYIKKQIGKRZKA-WIYYLYMNSA-N
• XLogP: 4.31
• TPSA: 224.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.37
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 88561123) is [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is O=Nc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(N=O)c(N=O)c1)O2.

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

The InChIKey is BIYIKKQIGKRZKA-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H15N3O11/c26-10-5-12(23-32)11-7-18(36-22(31)9-3-15(28)20(30)16(29)4-9)21(35-17(11)6-10)8-1-13(24-33)19(25-34)14(27)2-8/h1-6,18,21,26-30H,7H2/t18-,21-/m1/s1.

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

[(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 497.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-7-hydroxy-2-(3-hydroxy-4,5-dinitrosophenyl)-5-nitroso-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 88561123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).