Geometry & MOs

Info

ID:	382996
PubChem CID:	134974470
Reduced:	O4H21C25 (1)
Stoich.:	A4B21C25 (1)
Weight, g/mol:	188.104859
ΔH_f, kcal/mol:	-66.22
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090170
Charge, e:	0

Chem-info

IUPAC name:

(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

Drug info:

PubChemData

Smile

C/C(=C(\C(=O)OC)/C1(C(O1)(C2=CC=CC=C2)[O-])C3=CC=CC=C3)/C4=CC=CC=C4

DOS

IR

Vibrations