7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one

C21H25N3O9 — CID 162409208

About 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one

7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one (PubChem CID 162409208) has the molecular formula C21H25N3O9 and a molecular weight of 463.44 g/mol. Its IUPAC name is 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one
• PubChem CID: 162409208
• Molecular Formula: C21H25N3O9
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one
• SMILES: O=c1oc2cc(O)ccc2cc1-n1cc(CCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C21H25N3O9/c25-10-16-17(27)18(28)19(29)21(33-16)31-6-2-1-3-12-9-24(23-22-12)14-7-11-4-5-13(26)8-15(11)32-20(14)30/h4-5,7-9,16-19,21,25-29H,1-3,6,10H2/t16-,17-,18+,19+,21+/m1/s1
• InChIKey: KROFZPJGLIFQLE-AGRFSFNASA-N
• XLogP: -0.78
• TPSA: 180.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one?

The IUPAC name of 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one (CID 162409208) is 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one?

The canonical SMILES for 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one is O=c1oc2cc(O)ccc2cc1-n1cc(CCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one?

The InChIKey is KROFZPJGLIFQLE-AGRFSFNASA-N. The full InChI is InChI=1S/C21H25N3O9/c25-10-16-17(27)18(28)19(29)21(33-16)31-6-2-1-3-12-9-24(23-22-12)14-7-11-4-5-13(26)8-15(11)32-20(14)30/h4-5,7-9,16-19,21,25-29H,1-3,6,10H2/t16-,17-,18+,19+,21+/m1/s1.

What are the key properties of 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one?

7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one has a molecular weight of 463.44 g/mol, XLogP of -0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-3-[4-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]triazol-1-yl]chromen-2-one is sourced from PubChem (CID 162409208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).