3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H21FO9 — CID 158618131

About 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 158618131) has the molecular formula C15H21FO9 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 158618131
• Molecular Formula: C15H21FO9
• Molecular Weight: 364.32 g/mol
• Exact Mass: 364.12
• IUPAC Name: 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C#CCCC(=O)CC1C(O)C(F)C(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C15H21FO9/c1-2-3-4-7(18)5-8-10(20)13(16)15(24,14(22)23)25-12(8)11(21)9(19)6-17/h1,8-13,17,19-21,24H,3-6H2,(H,22,23)/t8?,9-,10?,11-,12?,13?,15?/m1/s1
• InChIKey: WCHBJUYCSMZCNJ-NIUZZUGZSA-N
• XLogP: -2.44
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.32
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 158618131) is 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C#CCCC(=O)CC1C(O)C(F)C(O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is WCHBJUYCSMZCNJ-NIUZZUGZSA-N. The full InChI is InChI=1S/C15H21FO9/c1-2-3-4-7(18)5-8-10(20)13(16)15(24,14(22)23)25-12(8)11(21)9(19)6-17/h1,8-13,17,19-21,24H,3-6H2,(H,22,23)/t8?,9-,10?,11-,12?,13?,15?/m1/s1.

What are the key properties of 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of -2.44, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 158618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).