Geometry & MOs

Info

ID:	408757
PubChem CID:	135081525
Reduced:	BN2O2C6H6 (1)
Stoich.:	AB2C2D6E6 (1)
Weight, g/mol:	502.329439
ΔH_f, kcal/mol:	-76.05
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872088
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-[(E,3S,7S,9S)-10-hydroxy-3,5,7,9-tetramethyldec-4-enyl]-3,5-dimethyloxan-2-yl]-7-methyl-2H-1-benzofuran-6-one

Drug info:

PubChemData

Smile

B(C1=CC=C(C=C1)[N+]#N)(O)O

DOS

IR

Vibrations