Geometry & MOs

Info

ID:	48695
PubChem CID:	11110526
Reduced:	O7C17H22 (1)
Stoich.:	A7B17C22 (1)
Weight, g/mol:	338.115424
ΔH_f, kcal/mol:	-253.46
Dipole, Da:	3.75
IP(EA), eV:	-8.76(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,2aS,8bS)-1-(2-hydroxy-5-methylphenyl)-7-methyl-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)OC[C@]12CO[C@H]([C@@H]1OCC3=CC=C(C=C3)OC)[C@@H](O2)OC

DOS

IR

Vibrations