Geometry & MOs

Info

ID:	380705
PubChem CID:	134971232
Reduced:	NO4C22H31 (1)
Stoich.:	AB4C22D31 (1)
Weight, g/mol:	304.167459
ΔH_f, kcal/mol:	-185.91
Dipole, Da:	6.49
IP(EA), eV:	-8.86(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4aR,8R,8aR)-5-methyl-3-(2-methyl-5-oxofuran-2-yl)-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

Drug info:

PubChemData

Smile

CC1=CC[C@@H]([C@@H]2[C@H]1CC(OC2=O)C3(C(=CC(=O)O3)N4CCCC4)C)C(C)C

DOS

IR

Vibrations