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

C17H20N2O9 — CID 102401432

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

2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide (PubChem CID 102401432) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 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]acetohydrazide.

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]acetohydrazide
• PubChem CID: 102401432
• Molecular Formula: C17H20N2O9
• Molecular Weight: 396.35 g/mol
• Exact Mass: 396.12
• IUPAC Name: 2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide
• SMILES: NNC(=O)Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C17H20N2O9/c18-19-12(21)3-7-4-13(22)27-10-5-8(1-2-9(7)10)26-17-16(25)15(24)14(23)11(6-20)28-17/h1-2,4-5,11,14-17,20,23-25H,3,6,18H2,(H,19,21)/t11-,14+,15+,16-,17-/m1/s1
• InChIKey: OINLTTMSRWFOSB-RDZAWVCESA-N
• XLogP: -2.50
• TPSA: 184.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.35
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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]acetohydrazide?

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]acetohydrazide (CID 102401432) is 2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide.

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]acetohydrazide?

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]acetohydrazide is NNC(=O)Cc1cc(=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]acetohydrazide?

The InChIKey is OINLTTMSRWFOSB-RDZAWVCESA-N. The full InChI is InChI=1S/C17H20N2O9/c18-19-12(21)3-7-4-13(22)27-10-5-8(1-2-9(7)10)26-17-16(25)15(24)14(23)11(6-20)28-17/h1-2,4-5,11,14-17,20,23-25H,3,6,18H2,(H,19,21)/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]acetohydrazide?

2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide has a molecular weight of 396.35 g/mol, XLogP of -2.50, 5 rotatable bonds, 6 hydrogen bond donors, and 10 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]acetohydrazide is sourced from PubChem (CID 102401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).