Geometry & MOs

Info

ID:

303651

PubChem CID:

124490001

Reduced:

SN2O7C21H24 (1)

Stoich.:

AB2C7D21E24 (1)

Weight, g/mol:

448.130422

ΔHf, kcal/mol:

-220.99

Dipole, Da:

3.63

IP(EA), eV:

 -9.71(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,4R,6R,7S,7aR)-7-(imidazole-1-carbothioyloxy)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](O1)[C@@H](O[C@@H]([C@@H]2OC(=S)N3C=CN=C3)COC(=O)C4=CC=CC=C4)OC)C

DOS

IR

Vibrations