5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid

C20H21NO11 — CID 163014337

About 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid

5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid (PubChem CID 163014337) has the molecular formula C20H21NO11 and a molecular weight of 451.38 g/mol. Its IUPAC name is 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid
• PubChem CID: 163014337
• Molecular Formula: C20H21NO11
• Molecular Weight: 451.38 g/mol
• Exact Mass: 451.11
• IUPAC Name: 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid
• SMILES: O=C(O)c1cc(O)ccc1NC(=O)c1cc(O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H21NO11/c22-7-14-15(25)16(26)17(27)20(32-14)31-13-4-2-9(24)6-11(13)18(28)21-12-3-1-8(23)5-10(12)19(29)30/h1-6,14-17,20,22-27H,7H2,(H,21,28)(H,29,30)/t14-,15-,16-,17-,20-/m0/s1
• InChIKey: UQULZPHAPMSIMX-LLYLOPHFSA-N
• XLogP: -0.77
• TPSA: 206.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_acid_F(2)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid?

The IUPAC name of 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid (CID 163014337) is 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid?

The canonical SMILES for 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid is O=C(O)c1cc(O)ccc1NC(=O)c1cc(O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid?

The InChIKey is UQULZPHAPMSIMX-LLYLOPHFSA-N. The full InChI is InChI=1S/C20H21NO11/c22-7-14-15(25)16(26)17(27)20(32-14)31-13-4-2-9(24)6-11(13)18(28)21-12-3-1-8(23)5-10(12)19(29)30/h1-6,14-17,20,22-27H,7H2,(H,21,28)(H,29,30)/t14-,15-,16-,17-,20-/m0/s1.

What are the key properties of 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid?

5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid has a molecular weight of 451.38 g/mol, XLogP of -0.77, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 163014337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).