Geometry & MOs

Info

ID:	3308
PubChem CID:	9476
Reduced:	O9C16H18 (1)
Stoich.:	A9B16C18 (1)
Weight, g/mol:	354.095082
ΔH_f, kcal/mol:	-364.1
Dipole, Da:	3.14
IP(EA), eV:	-8.97(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

DOS

IR

Vibrations