Geometry & MOs

Info

ID:	430346
PubChem CID:	135170410
Reduced:	BrO4H17C18 (1)
Stoich.:	AB4C17D18 (1)
Weight, g/mol:	336.172545
ΔH_f, kcal/mol:	-102.72
Dipole, Da:	1.95
IP(EA), eV:	-9.24(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,6R,7R,8R)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-5-methylidene-10-oxatricyclo[5.2.1.02,6]decan-3-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Br)C2C(=O)[C@@H]3[C@H](C2=O)C4C(CC3O4)C=C

DOS

IR

Vibrations