Geometry & MOs

Info

ID:	393243
PubChem CID:	135019854
Reduced:	BrNO2C16H18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	432.287574
ΔH_f, kcal/mol:	-35.7
Dipole, Da:	6.09
IP(EA), eV:	-8.14(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-2-[(3S,4S,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate

Drug info:

PubChemData

Smile

CC1(CCC2=C(O1)N(C3=C2C=CC(=C3)Br)COC)C=C

DOS

IR

Vibrations