(2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate

C17H23F3N2O10 — CID 123787252

About (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate (PubChem CID 123787252) has the molecular formula C17H23F3N2O10 and a molecular weight of 472.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate
• PubChem CID: 123787252
• Molecular Formula: C17H23F3N2O10
• Molecular Weight: 472.37 g/mol
• Exact Mass: 472.13
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate
• SMILES: O=C(CCCCOC1OC(CO)C(O)C(O)C1NC(=O)C(F)(F)F)On1c(O)ccc1O
• InChI: InChI=1S/C17H23F3N2O10/c18-17(19,20)16(29)21-12-14(28)13(27)8(7-23)31-15(12)30-6-2-1-3-11(26)32-22-9(24)4-5-10(22)25/h4-5,8,12-15,23-25,27-28H,1-3,6-7H2,(H,21,29)
• InChIKey: WITPZXCWBUGDQZ-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 179.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate (CID 123787252) is (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate is O=C(CCCCOC1OC(CO)C(O)C(O)C1NC(=O)C(F)(F)F)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate?

The InChIKey is WITPZXCWBUGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O10/c18-17(19,20)16(29)21-12-14(28)13(27)8(7-23)31-15(12)30-6-2-1-3-11(26)32-22-9(24)4-5-10(22)25/h4-5,8,12-15,23-25,27-28H,1-3,6-7H2,(H,21,29).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate?

(2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate has a molecular weight of 472.37 g/mol, XLogP of -1.47, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoate is sourced from PubChem (CID 123787252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).