(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155835450

IUPAC(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14;3-2(4,5)1(6)7/h6,10,14-17H,1-5,7-9,11-13H2;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyNTUUOMWZFKIJES-UATJXVQHSA-N
MW466.52 g/mol
LogP3.34
Rot. Bonds6

About (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155835450) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155835450
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC Name(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14;3-2(4,5)1(6)7/h6,10,14-17H,1-5,7-9,11-13H2;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyNTUUOMWZFKIJES-UATJXVQHSA-N
XLogP3.34
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155835450) is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)n1.
What is the InChIKey of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is NTUUOMWZFKIJES-UATJXVQHSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-2-16-17(3-7-20(16)11-18-19-6-10-24-18)23-15(1)13-22-12-14-4-8-21-9-5-14;3-2(4,5)1(6)7/h6,10,14-17H,1-5,7-9,11-13H2;(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).