[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

C11H15F3N2O6S — CID 90011086

IUPAC[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H15F3N2O6S/c1-2-16(10(20)21)9-15-3-4(17)5(18)6(22-8(3)23-9)7(19)11(12,13)14/h3-8,17-19H,2H2,1H3,(H,20,21)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyDDYXXCCXAZGGLD-YQOPPWPCSA-N
MW360.31 g/mol
LogP-0.17
Rot. Bonds2

About [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (PubChem CID 90011086) has the molecular formula C11H15F3N2O6S and a molecular weight of 360.31 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
PubChem CID90011086
Molecular FormulaC11H15F3N2O6S
Molecular Weight360.31 g/mol
Exact Mass360.06
IUPAC Name[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H15F3N2O6S/c1-2-16(10(20)21)9-15-3-4(17)5(18)6(22-8(3)23-9)7(19)11(12,13)14/h3-8,17-19H,2H2,1H3,(H,20,21)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyDDYXXCCXAZGGLD-YQOPPWPCSA-N
XLogP-0.17
TPSA122.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (CID 90011086) is [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is CCN(C(=O)O)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The InChIKey is DDYXXCCXAZGGLD-YQOPPWPCSA-N. The full InChI is InChI=1S/C11H15F3N2O6S/c1-2-16(10(20)21)9-15-3-4(17)5(18)6(22-8(3)23-9)7(19)11(12,13)14/h3-8,17-19H,2H2,1H3,(H,20,21)/t3-,4-,5+,6+,7-,8-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid has a molecular weight of 360.31 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-6,7-dihydroxy-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 90011086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).