Geometry & MOs

Info

ID:	405823
PubChem CID:	135075583
Reduced:	O3H12C13 (1)
Stoich.:	A3B12C13 (1)
Weight, g/mol:	188.068473
ΔH_f, kcal/mol:	-85.37
Dipole, Da:	4.87
IP(EA), eV:	-8.76(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1S,2S,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]acetate

Drug info:

PubChemData

Smile

COC1=C2C=CC=C3C2=C(C=C1)[C@@H]([C@@H]3O)O

DOS

IR

Vibrations