Geometry & MOs

Info

ID:

400326

PubChem CID:

135047599

Reduced:

CrSO9C25H26 (1)

Stoich.:

ABC9D25E26 (1)

Weight, g/mol:

418.14501

ΔHf, kcal/mol:

-160.4

Dipole, Da:

2.97

IP(EA), eV:

 -7.98(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,6S,7R,8S,8aR)-6,7,8-trimethoxy-2-(2-phenylsulfanylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

Drug info:

PubChemData

Smile

CO[C@@H]1[C@H]([C@H](OC2[C@H]1O[C@@H](OC2)C3=CC=CC=C3SC4=CC=CC=C4)OC)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]

DOS

IR

Vibrations