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

C11H15F3N2O3S — CID 134402852

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C([C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-4(11(12,13)14)8-7(18)6(17)5-9(19-8)20-10(15-5)16(2)3/h5-9,17-18H,1H2,2-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyJVYCGAOLOFSWHM-SYHAXYEDSA-N
MW312.31 g/mol
LogP0.58
Rot. Bonds1

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

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 134402852) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID134402852
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C([C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O3S/c1-4(11(12,13)14)8-7(18)6(17)5-9(19-8)20-10(15-5)16(2)3/h5-9,17-18H,1H2,2-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyJVYCGAOLOFSWHM-SYHAXYEDSA-N
XLogP0.58
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-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,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 134402852) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C([C@H]1O[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,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is JVYCGAOLOFSWHM-SYHAXYEDSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-4(11(12,13)14)8-7(18)6(17)5-9(19-8)20-10(15-5)16(2)3/h5-9,17-18H,1H2,2-3H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 312.31 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 134402852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).