Geometry & MOs

Info

ID:

127653

PubChem CID:

51010446

Reduced:

SO6C10H16 (8)

Stoich.:

AB6C10D16 (8)

Weight, g/mol:

384.16066

ΔHf, kcal/mol:

-2250.38

Dipole, Da:

8.09

IP(EA), eV:

 -8.58(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,2S,3R,4S)-3-[(R)-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

Drug info:

PubChemData

Smile

C(CC(=O)O)CSC[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@@H](O2)[C@H]([C@@H]9O)O)CSCCCC(=O)O)CSCCCC(=O)O)CSCCCC(=O)O)CSCCCC(=O)O)CSCCCC(=O)O)CSCCCC(=O)O)CSCCCC(=O)O)O)O

DOS

IR

Vibrations