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

C17H22F6N2O6S — CID 155861678

IUPAC(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.2C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;2*3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1
InChIKeyOIKBNIIIPAGESA-MGKSKXMVSA-N
MW496.43 g/mol
LogP3.18
Rot. Bonds4

About (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861678) has the molecular formula C17H22F6N2O6S and a molecular weight of 496.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861678
Molecular FormulaC17H22F6N2O6S
Molecular Weight496.43 g/mol
Exact Mass496.11
IUPAC Name(3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S.2C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;2*3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1
InChIKeyOIKBNIIIPAGESA-MGKSKXMVSA-N
XLogP3.18
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155861678) is (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIKBNIIIPAGESA-MGKSKXMVSA-N. The full InChI is InChI=1S/C13H20N2O2S.2C2HF3O2/c1-16-9-10-2-3-11-12(17-10)4-6-15(11)8-13-14-5-7-18-13;2*3-2(4,5)1(6)7/h5,7,10-12H,2-4,6,8-9H2,1H3;2*(H,6,7)/t10-,11-,12-;;/m0../s1.
What are the key properties of (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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-(methoxymethyl)-1-(1,3-thiazol-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 496.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(methoxymethyl)-1-(1,3-thiazol-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 155861678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).