Geometry & MOs

Info

ID:	381022
PubChem CID:	134971647
Reduced:	O4C27H28 (1)
Stoich.:	A4B27C28 (1)
Weight, g/mol:	441.19738
ΔH_f, kcal/mol:	-76.68
Dipole, Da:	3.16
IP(EA), eV:	-9.2(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]spiro[1,2,3,4,4a,5,7,8-octahydroquinoline-6,3'-1,5-dihydro-2,4-benzodioxepine]-4-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2[C@H]([C@@H](C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations