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

C23H26F6N2O7 — CID 171686133

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

(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686133) has the molecular formula C23H26F6N2O7 and a molecular weight of 556.46 g/mol. Its IUPAC name is (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171686133
• Molecular Formula: C23H26F6N2O7
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.16
• IUPAC Name: (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-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.c1cncc(COCC2CC[C@H]3[C@H](CCN3Cc3ccco3)O2)c1
• InChI: InChI=1S/C19H24N2O3.2C2HF3O2/c1-3-15(11-20-8-1)13-22-14-17-5-6-18-19(24-17)7-9-21(18)12-16-4-2-10-23-16;2*3-2(4,5)1(6)7/h1-4,8,10-11,17-19H,5-7,9,12-14H2;2*(H,6,7)/t17?,18-,19-;;/m0../s1
• InChIKey: HJTPJZKWWXBZJJ-FHXPMKKASA-N
• XLogP: 4.28
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 171686133) is (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-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 (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-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.c1cncc(COCC2CC[C@H]3[C@H](CCN3Cc3ccco3)O2)c1.

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

The InChIKey is HJTPJZKWWXBZJJ-FHXPMKKASA-N. The full InChI is InChI=1S/C19H24N2O3.2C2HF3O2/c1-3-15(11-20-8-1)13-22-14-17-5-6-18-19(24-17)7-9-21(18)12-16-4-2-10-23-16;2*3-2(4,5)1(6)7/h1-4,8,10-11,17-19H,5-7,9,12-14H2;2*(H,6,7)/t17?,18-,19-;;/m0../s1.

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

(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).