6-[4-[[(3S,3aS,4R,6aR)-3-(hydroxymethyl)-4-methyl-6-oxidanylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]hex-5-ynenitrile

Systemtic Name: 6-[4-[[(3S,3aS,4R,6aR)-3-(hydroxymethyl)-4-methyl-6-oxidanylidene-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]hex-5-ynenitrile Openeye Name: 6-[4-[[(3S,3aS,4R,6aR)-3-(hydroxymethyl)-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c]isoxazol-1-yl]methyl]phenyl]hex-5-ynenitrile CAS Name: 6-[4-[[(3S,3aS,4R,6aR)-3-(hydroxymethyl)-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c]isoxazol-1-yl]methyl]phenyl]-5-hexynenitrile IUPAC Name: 6-[4-[[(3S,3aS,4R,6aR)-3-(hydroxymethyl)-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]hex-5-ynenitrile Traditional Name: 6-[4-[[(3S,3aS,4R,6aR)-6-keto-4-methyl-3-methylol-3,3a,4,6a-tetrahydrofur[3,4-c]isoxazol-1-yl]methyl]phenyl]hex-5-ynenitrile Formula: C20H22N2O4 MolecularWeight: 354.39968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(ON(C2C(=O)O1)CC3=CC=C(C=C3)C#CCCCC#N)CO

Isomeric SMILES

C[C@@H]1[C@H]2[C@H](ON([C@H]2C(=O)O1)CC3=CC=C(C=C3)C#CCCCC#N)CO

InChI

InChI=1S/C20H22N2O4/c1-14-18-17(13-23)26-22(19(18)20(24)25-14)12-16-9-7-15(8-10-16)6-4-2-3-5-11-21/h7-10,14,17-19,23H,2-3,5,12-13H2,1H3/t14-,17-,18+,19-/m1/s1