Geometry & MOs

Info

ID:

127604

PubChem CID:

51008274

Reduced:

NO9C38H49 (1)

Stoich.:

AB9C38D49 (1)

Weight, g/mol:

328.06741

ΔHf, kcal/mol:

-232.49

Dipole, Da:

7.3

IP(EA), eV:

 -8.76(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5R,7S,8S)-5-bromo-8-hydroxy-1,4,4,8-tetramethylspiro[10-oxatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-one

Drug info:

PubChemData

Smile

CCN1C[C@]2(CC[C@H]([C@]34[C@H]2[C@@H]([C@](C31)([C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7C8C(=C)[C@@H](CC8=O)C

DOS

IR

Vibrations