(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O7 — CID 155846872

About (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846872) has the molecular formula C22H30F6N2O7 and a molecular weight of 548.48 g/mol. Its IUPAC name is (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846872
• Molecular Formula: C22H30F6N2O7
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.20
• IUPAC Name: (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@H]1CCN(C2CCOCC2)[C@@H]2CN(Cc3ccco3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N2O3.2C2HF3O2/c1-21-18-4-7-20(14-5-9-22-10-6-14)17-13-19(12-16(17)18)11-15-3-2-8-23-15;2*3-2(4,5)1(6)7/h2-3,8,14,16-18H,4-7,9-13H2,1H3;2*(H,6,7)/t16-,17+,18-;;/m0../s1
• InChIKey: IUKDENRGBCBSSD-VWRRVXQQSA-N
• XLogP: 3.25
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155846872) is (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CO[C@H]1CCN(C2CCOCC2)[C@@H]2CN(Cc3ccco3)C[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IUKDENRGBCBSSD-VWRRVXQQSA-N. The full InChI is InChI=1S/C18H28N2O3.2C2HF3O2/c1-21-18-4-7-20(14-5-9-22-10-6-14)17-13-19(12-16(17)18)11-15-3-2-8-23-15;2*3-2(4,5)1(6)7/h2-3,8,14,16-18H,4-7,9-13H2,1H3;2*(H,6,7)/t16-,17+,18-;;/m0../s1.

What are the key properties of (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?

(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).