(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O7 — CID 155825917

About (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825917) has the molecular formula C23H33F6N3O7 and a molecular weight of 577.52 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825917
• Molecular Formula: C23H33F6N3O7
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.22
• IUPAC Name: (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CC[C@@H]2O[C@H](COCC3CCOCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3O3.2C2HF3O2/c1-21-9-7-20-19(21)12-22-8-4-18-17(22)3-2-16(25-18)14-24-13-15-5-10-23-11-6-15;2*3-2(4,5)1(6)7/h7,9,15-18H,2-6,8,10-14H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1
• InChIKey: FEOXZXGCVNYQLI-ZUIPZQNBSA-N
• XLogP: 3.25
• TPSA: 123.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155825917) is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CC[C@@H]2O[C@H](COCC3CCOCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FEOXZXGCVNYQLI-ZUIPZQNBSA-N. The full InChI is InChI=1S/C19H31N3O3.2C2HF3O2/c1-21-9-7-20-19(21)12-22-8-4-18-17(22)3-2-16(25-18)14-24-13-15-5-10-23-11-6-15;2*3-2(4,5)1(6)7/h7,9,15-18H,2-6,8,10-14H2,1H3;2*(H,6,7)/t16-,17-,18-;;/m0../s1.

What are the key properties of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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 577.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(oxan-4-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 155825917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).