(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C11H17F3N2O4S — CID 126762105

IUPAC(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCO[C@H](C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4S/c1-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19-3)11(12,13)14/h4-9,17-18H,1-3H3/t4-,5-,6+,7?,8-,9-/m1/s1
InChIKeyUEKDUZMDIKJXHI-FOTDUIOYSA-N
MW330.33 g/mol
LogP0.04
Rot. Bonds2

About (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 126762105) has the molecular formula C11H17F3N2O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID126762105
Molecular FormulaC11H17F3N2O4S
Molecular Weight330.33 g/mol
Exact Mass330.09
IUPAC Name(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCO[C@H](C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4S/c1-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19-3)11(12,13)14/h4-9,17-18H,1-3H3/t4-,5-,6+,7?,8-,9-/m1/s1
InChIKeyUEKDUZMDIKJXHI-FOTDUIOYSA-N
XLogP0.04
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 126762105) is (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CO[C@H](C1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is UEKDUZMDIKJXHI-FOTDUIOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4S/c1-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19-3)11(12,13)14/h4-9,17-18H,1-3H3/t4-,5-,6+,7?,8-,9-/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 330.33 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 126762105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).