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

C19H27F6N3O6 — CID 155839898

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

(3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839898) has the molecular formula C19H27F6N3O6 and a molecular weight of 507.43 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839898
• Molecular Formula: C19H27F6N3O6
• Molecular Weight: 507.43 g/mol
• Exact Mass: 507.18
• IUPAC Name: (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3O2.2C2HF3O2/c1-3-19-11-12-4-5-13-14(20-12)6-8-18(13)10-15-16-7-9-17(15)2;2*3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1
• InChIKey: GXJDVSVBRGCWHF-FTNBJSJCSA-N
• XLogP: 2.85
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155839898) is (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-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,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is GXJDVSVBRGCWHF-FTNBJSJCSA-N. The full InChI is InChI=1S/C15H25N3O2.2C2HF3O2/c1-3-19-11-12-4-5-13-14(20-12)6-8-18(13)10-15-16-7-9-17(15)2;2*3-2(4,5)1(6)7/h7,9,12-14H,3-6,8,10-11H2,1-2H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1.

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

(3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,7aS)-5-(ethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).