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

C23H26F6N2O6S — CID 155831209

IUPAC(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@@H]2CC[C@H]3[C@H](CCN3Cc3cccs3)O2)nc1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-2-9-20-15(4-1)13-22-14-16-6-7-18-19(23-16)8-10-21(18)12-17-5-3-11-24-17;2*3-2(4,5)1(6)7/h1-5,9,11,16,18-19H,6-8,10,12-14H2;2*(H,6,7)/t16-,18-,19-;;/m0../s1
InChIKeyXQFZHFNVBXNZCY-YLKODNMASA-N
MW572.52 g/mol
LogP4.75
Rot. Bonds6

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

(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831209) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-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)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831209
Molecular FormulaC23H26F6N2O6S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@@H]2CC[C@H]3[C@H](CCN3Cc3cccs3)O2)nc1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-2-9-20-15(4-1)13-22-14-16-6-7-18-19(23-16)8-10-21(18)12-17-5-3-11-24-17;2*3-2(4,5)1(6)7/h1-5,9,11,16,18-19H,6-8,10,12-14H2;2*(H,6,7)/t16-,18-,19-;;/m0../s1
InChIKeyXQFZHFNVBXNZCY-YLKODNMASA-N
XLogP4.75
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-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)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831209) is (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-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)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-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)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-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.c1ccc(COC[C@@H]2CC[C@H]3[C@H](CCN3Cc3cccs3)O2)nc1.
What is the InChIKey of (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XQFZHFNVBXNZCY-YLKODNMASA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-2-9-20-15(4-1)13-22-14-16-6-7-18-19(23-16)8-10-21(18)12-17-5-3-11-24-17;2*3-2(4,5)1(6)7/h1-5,9,11,16,18-19H,6-8,10,12-14H2;2*(H,6,7)/t16-,18-,19-;;/m0../s1.
What are the key properties of (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).