Geometry & MOs

Info

ID:	52566
PubChem CID:	12015485
Reduced:	O4C11H16 (1)
Stoich.:	A4B11C16 (1)
Weight, g/mol:	405.16673
ΔH_f, kcal/mol:	-179.26
Dipole, Da:	4.47
IP(EA), eV:	-9.56(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

Drug info:

PubChemData

Smile

CC(=CCC1=C(OC(OC1=O)(C)C)O)C

DOS

IR

Vibrations