6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide

C16H15F2NO9 — CID 123155556

About 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide

6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide (PubChem CID 123155556) has the molecular formula C16H15F2NO9 and a molecular weight of 403.29 g/mol. Its IUPAC name is 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
• PubChem CID: 123155556
• Molecular Formula: C16H15F2NO9
• Molecular Weight: 403.29 g/mol
• Exact Mass: 403.07
• IUPAC Name: 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
• SMILES: O=C(N[C@H]1C(O)[C@@H](O)C(CO)O[C@@H]1O)c1cc2cc(F)c(O)c(F)c2oc1=O
• InChI: InChI=1S/C16H15F2NO9/c17-6-2-4-1-5(15(25)28-13(4)8(18)10(6)21)14(24)19-9-12(23)11(22)7(3-20)27-16(9)26/h1-2,7,9,11-12,16,20-23,26H,3H2,(H,19,24)/t7?,9-,11-,12?,16-/m0/s1
• InChIKey: HIKFPWCDVPKULX-UARZVGACSA-N
• XLogP: -1.69
• TPSA: 169.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.29
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?

The IUPAC name of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide (CID 123155556) is 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide.

What is the SMILES notation for 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?

The canonical SMILES for 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide is O=C(N[C@H]1C(O)[C@@H](O)C(CO)O[C@@H]1O)c1cc2cc(F)c(O)c(F)c2oc1=O.

What is the InChIKey of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?

The InChIKey is HIKFPWCDVPKULX-UARZVGACSA-N. The full InChI is InChI=1S/C16H15F2NO9/c17-6-2-4-1-5(15(25)28-13(4)8(18)10(6)21)14(24)19-9-12(23)11(22)7(3-20)27-16(9)26/h1-2,7,9,11-12,16,20-23,26H,3H2,(H,19,24)/t7?,9-,11-,12?,16-/m0/s1.

What are the key properties of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide?

6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide has a molecular weight of 403.29 g/mol, XLogP of -1.69, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide is sourced from PubChem (CID 123155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).