2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid

C17H19NO11 — CID 57200737

About 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid

2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid (PubChem CID 57200737) has the molecular formula C17H19NO11 and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid
• PubChem CID: 57200737
• Molecular Formula: C17H19NO11
• Molecular Weight: 413.34 g/mol
• Exact Mass: 413.10
• IUPAC Name: 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid
• SMILES: O=C(O)CNOc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C17H19NO11/c19-6-11-14(23)15(24)16(25)17(28-11)26-7-1-2-8-9(3-7)27-13(22)4-10(8)29-18-5-12(20)21/h1-4,11,14-19,23-25H,5-6H2,(H,20,21)/t11-,14+,15+,16-,17-/m1/s1
• InChIKey: LBDZVQPZZSODNR-RDZAWVCESA-N
• XLogP: -2.06
• TPSA: 188.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	413.34
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid?

The IUPAC name of 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid (CID 57200737) is 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid.

What is the SMILES notation for 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid?

The canonical SMILES for 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid is O=C(O)CNOc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12.

What is the InChIKey of 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid?

The InChIKey is LBDZVQPZZSODNR-RDZAWVCESA-N. The full InChI is InChI=1S/C17H19NO11/c19-6-11-14(23)15(24)16(25)17(28-11)26-7-1-2-8-9(3-7)27-13(22)4-10(8)29-18-5-12(20)21/h1-4,11,14-19,23-25H,5-6H2,(H,20,21)/t11-,14+,15+,16-,17-/m1/s1.

What are the key properties of 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid?

2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid has a molecular weight of 413.34 g/mol, XLogP of -2.06, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]oxyamino]acetic acid is sourced from PubChem (CID 57200737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).