6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide

C16H15F2NO9 — CID 118289672

About 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide

6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide (PubChem CID 118289672) 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-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide
• PubChem CID: 118289672
• Molecular Formula: C16H15F2NO9
• Molecular Weight: 403.29 g/mol
• Exact Mass: 403.07
• IUPAC Name: 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide
• SMILES: O=C[C@H](NC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C16H15F2NO9/c17-7-2-5-1-6(16(27)28-14(5)10(18)11(7)23)15(26)19-8(3-20)12(24)13(25)9(22)4-21/h1-3,8-9,12-13,21-25H,4H2,(H,19,26)/t8-,9+,12+,13+/m0/s1
• InChIKey: BMZYHOQYRLYOEE-HIAZDOBYSA-N
• XLogP: -1.85
• TPSA: 177.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.29
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide?

The IUPAC name of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide (CID 118289672) is 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide.

What is the SMILES notation for 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide?

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

What is the InChIKey of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide?

The InChIKey is BMZYHOQYRLYOEE-HIAZDOBYSA-N. The full InChI is InChI=1S/C16H15F2NO9/c17-7-2-5-1-6(16(27)28-14(5)10(18)11(7)23)15(26)19-8(3-20)12(24)13(25)9(22)4-21/h1-3,8-9,12-13,21-25H,4H2,(H,19,26)/t8-,9+,12+,13+/m0/s1.

What are the key properties of 6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide?

6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide has a molecular weight of 403.29 g/mol, XLogP of -1.85, 7 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-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 118289672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).