(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C18H27F3N2O5S — CID 127022804

IUPAC(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S.C2HF3O2/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2;3-2(4,5)1(6)7/h11,14-16H,3-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyOCBHTLRDPMMTOH-NLQWVURJSA-N
MW440.48 g/mol
LogP2.87
Rot. Bonds7

About (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127022804) has the molecular formula C18H27F3N2O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127022804
Molecular FormulaC18H27F3N2O5S
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S.C2HF3O2/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2;3-2(4,5)1(6)7/h11,14-16H,3-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m0./s1
InChIKeyOCBHTLRDPMMTOH-NLQWVURJSA-N
XLogP2.87
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-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 (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 127022804) is (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is COCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is OCBHTLRDPMMTOH-NLQWVURJSA-N. The full InChI is InChI=1S/C16H26N2O3S.C2HF3O2/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2;3-2(4,5)1(6)7/h11,14-16H,3-10H2,1-2H3;(H,6,7)/t14-,15-,16-;/m0./s1.
What are the key properties of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).