(3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O7 — CID 155833825

About (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833825) has the molecular formula C22H24F6N2O7 and a molecular weight of 542.43 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833825
• Molecular Formula: C22H24F6N2O7
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.15
• IUPAC Name: (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CO[C@@H]2CN(Cc3ccoc3)[C@H]3CCCO[C@@H]23)ccn1
• InChI: InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-16-18(22-8-1)17(23-13-14-3-6-19-7-4-14)11-20(16)10-15-5-9-21-12-15;2*3-2(4,5)1(6)7/h3-7,9,12,16-18H,1-2,8,10-11,13H2;2*(H,6,7)/t16-,17+,18+;;/m0../s1
• InChIKey: YNBRGASTEUYYEL-REUUXSTESA-N
• XLogP: 3.89
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155833825) is (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CO[C@@H]2CN(Cc3ccoc3)[C@H]3CCCO[C@@H]23)ccn1.

What is the InChIKey of (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YNBRGASTEUYYEL-REUUXSTESA-N. The full InChI is InChI=1S/C18H22N2O3.2C2HF3O2/c1-2-16-18(22-8-1)17(23-13-14-3-6-19-7-4-14)11-20(16)10-15-5-9-21-12-15;2*3-2(4,5)1(6)7/h3-7,9,12,16-18H,1-2,8,10-11,13H2;2*(H,6,7)/t16-,17+,18+;;/m0../s1.

What are the key properties of (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,7aS)-1-(furan-3-ylmethyl)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).