Geometry & MOs

Info

ID:	216907
PubChem CID:	85086953
Reduced:	SN2O5C13H17 (1)
Stoich.:	AB2C5D13E17 (1)
Weight, g/mol:	314.172939
ΔH_f, kcal/mol:	-185.36
Dipole, Da:	6.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922615
Charge, e:	0

Chem-info

IUPAC name:

7-heptyl-4-hydroxy-7-methoxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one

Drug info:

PubChemData

Smile

CC(=O)OC1CC(OC1CO)[N+]2=CC(=C)C(=S)N(C2=O)C

DOS

IR

Vibrations