[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate

C21H17F3N2O6S — CID 86658491

IUPAC[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
SMILESNC1=N[C@@]2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ccc(C3=CCOCC3)cc12
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)33(27,28)32-14-2-4-18-16(10-14)20(11-30-19(25)26-20)15-9-13(1-3-17(15)31-18)12-5-7-29-8-6-12/h1-5,9-10H,6-8,11H2,(H2,25,26)/t20-/m1/s1
InChIKeyRAKCEUKKGJBRBB-HXUWFJFHSA-N
MW482.44 g/mol
LogP3.41
Rot. Bonds3

About [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate

[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate (PubChem CID 86658491) has the molecular formula C21H17F3N2O6S and a molecular weight of 482.44 g/mol. Its IUPAC name is [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
PubChem CID86658491
Molecular FormulaC21H17F3N2O6S
Molecular Weight482.44 g/mol
Exact Mass482.08
IUPAC Name[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
SMILESNC1=N[C@@]2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ccc(C3=CCOCC3)cc12
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)33(27,28)32-14-2-4-18-16(10-14)20(11-30-19(25)26-20)15-9-13(1-3-17(15)31-18)12-5-7-29-8-6-12/h1-5,9-10H,6-8,11H2,(H2,25,26)/t20-/m1/s1
InChIKeyRAKCEUKKGJBRBB-HXUWFJFHSA-N
XLogP3.41
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate?
The IUPAC name of [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate (CID 86658491) is [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate is NC1=N[C@@]2(CO1)c1cc(OS(=O)(=O)C(F)(F)F)ccc1Oc1ccc(C3=CCOCC3)cc12.
What is the InChIKey of [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate?
The InChIKey is RAKCEUKKGJBRBB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17F3N2O6S/c22-21(23,24)33(27,28)32-14-2-4-18-16(10-14)20(11-30-19(25)26-20)15-9-13(1-3-17(15)31-18)12-5-7-29-8-6-12/h1-5,9-10H,6-8,11H2,(H2,25,26)/t20-/m1/s1.
What are the key properties of [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate?
[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate has a molecular weight of 482.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86658491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).