(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C18H24F6N2O7S — CID 127021830

IUPAC(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.2C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;2*3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
InChIKeyUPPLLEXUHTUTLQ-LBQKQKPTSA-N
MW526.45 g/mol
LogP2.58
Rot. Bonds6

About (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021830) has the molecular formula C18H24F6N2O7S and a molecular weight of 526.45 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021830
Molecular FormulaC18H24F6N2O7S
Molecular Weight526.45 g/mol
Exact Mass526.12
IUPAC Name(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.2C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;2*3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1
InChIKeyUPPLLEXUHTUTLQ-LBQKQKPTSA-N
XLogP2.58
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127021830) is (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UPPLLEXUHTUTLQ-LBQKQKPTSA-N. The full InChI is InChI=1S/C14H22N2O3S.2C2HF3O2/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14;2*3-2(4,5)1(6)7/h9,12-14H,3-8H2,1-2H3;2*(H,6,7)/t12-,13+,14-;;/m0../s1.
What are the key properties of (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(2-methoxyethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).