4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

C12H8F6O15 — CID 87592834

About 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 87592834) has the molecular formula C12H8F6O15 and a molecular weight of 506.17 g/mol. Its IUPAC name is 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
• PubChem CID: 87592834
• Molecular Formula: C12H8F6O15
• Molecular Weight: 506.17 g/mol
• Exact Mass: 505.98
• IUPAC Name: 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
• SMILES: O=C(O)C(O)C(O)(OC(=O)C(F)(F)F)C(=O)OC(=O)C(O)(OC(=O)C(F)(F)F)C(O)C(=O)O
• InChI: InChI=1S/C12H8F6O15/c13-11(14,15)7(27)32-9(29,1(19)3(21)22)5(25)31-6(26)10(30,2(20)4(23)24)33-8(28)12(16,17)18/h1-2,19-20,29-30H,(H,21,22)(H,23,24)
• InChIKey: FERXOGAAWHDQQO-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 251.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.17
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The IUPAC name of 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 87592834) is 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.

What is the SMILES notation for 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The canonical SMILES for 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is O=C(O)C(O)C(O)(OC(=O)C(F)(F)F)C(=O)OC(=O)C(O)(OC(=O)C(F)(F)F)C(O)C(=O)O.

What is the InChIKey of 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?

The InChIKey is FERXOGAAWHDQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O15/c13-11(14,15)7(27)32-9(29,1(19)3(21)22)5(25)31-6(26)10(30,2(20)4(23)24)33-8(28)12(16,17)18/h1-2,19-20,29-30H,(H,21,22)(H,23,24).

What are the key properties of 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?

4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 506.17 g/mol, XLogP of -3.46, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carboxy-2,3-dihydroxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-2,3-dihydroxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 87592834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).