Geometry & MOs

Info

ID:	49809
PubChem CID:	11533862
Reduced:	O3F6C28H34 (1)
Stoich.:	A3B6C28D34 (1)
Weight, g/mol:	532.224974
ΔH_f, kcal/mol:	-406.93
Dipole, Da:	2.32
IP(EA), eV:	-8.79(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-[3-[(E)-2-phenylethenyl]phenyl]oxolan-2-yl]methyl 4-methylbenzoate

Drug info:

PubChemData

Smile

C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)C/C=C\C(C(F)(F)F)(C(F)(F)F)O

DOS

IR

Vibrations