2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid

C23H20O11 — CID 175537194

About 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid

2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid (PubChem CID 175537194) has the molecular formula C23H20O11 and a molecular weight of 472.40 g/mol. Its IUPAC name is 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid
• PubChem CID: 175537194
• Molecular Formula: C23H20O11
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.10
• IUPAC Name: 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)c(C2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)c(O)c1O
• InChI: InChI=1S/C23H20O11/c1-33-17-7-12(23(31)32)18(21(30)20(17)29)11-6-10-13(25)4-9(24)5-16(10)34-22(11)8-2-14(26)19(28)15(27)3-8/h2-5,7,11,22,24-30H,6H2,1H3,(H,31,32)/t11?,22-/m0/s1
• InChIKey: NJKXBVHCHKXPRS-QJTUFBQZSA-N
• XLogP: 2.79
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid?

The IUPAC name of 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid (CID 175537194) is 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid.

What is the SMILES notation for 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid?

The canonical SMILES for 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid is COc1cc(C(=O)O)c(C2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)c(O)c1O.

What is the InChIKey of 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid?

The InChIKey is NJKXBVHCHKXPRS-QJTUFBQZSA-N. The full InChI is InChI=1S/C23H20O11/c1-33-17-7-12(23(31)32)18(21(30)20(17)29)11-6-10-13(25)4-9(24)5-16(10)34-22(11)8-2-14(26)19(28)15(27)3-8/h2-5,7,11,22,24-30H,6H2,1H3,(H,31,32)/t11?,22-/m0/s1.

What are the key properties of 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid?

2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid has a molecular weight of 472.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydroxy-5-methoxybenzoic acid is sourced from PubChem (CID 175537194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).