Geometry & MOs

Info

ID:	50151
PubChem CID:	12012658
Reduced:	O3C24H26 (1)
Stoich.:	A3B24C26 (1)
Weight, g/mol:	400.203845
ΔH_f, kcal/mol:	-99.2
Dipole, Da:	6.15
IP(EA), eV:	-9.0(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2,5-dimethylphenyl)-5-phenylspiro[1,3-dioxine-2,2'-adamantane]-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C2=C(C(=O)OC3(O2)CCCCCC3)C4=CC=CC=C4

DOS

IR

Vibrations