(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

C14H22N2O3S — CID 97459617

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
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21
InChIInChI=1S/C14H22N2O3S/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14/h9,12-14H,3-8H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyHEMIFUYJRYHKLZ-MJBXVCDLSA-N
MW298.41 g/mol
LogP1.31
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

(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 (PubChem CID 97459617) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 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.

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
PubChem CID97459617
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
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
SMILESCOCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21
InChIInChI=1S/C14H22N2O3S/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14/h9,12-14H,3-8H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyHEMIFUYJRYHKLZ-MJBXVCDLSA-N
XLogP1.31
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 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?
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 (CID 97459617) 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.
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?
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 is COCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21.
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?
The InChIKey is HEMIFUYJRYHKLZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-15-11(9-20-10)6-19-14-5-16(3-4-17-2)13-8-18-7-12(13)14/h9,12-14H,3-8H2,1-2H3/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?
(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 has a molecular weight of 298.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 97459617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).