Geometry & MOs

Info

ID:	179629
PubChem CID:	76513665
Reduced:	BrNO7C20H22 (1)
Stoich.:	ABC7D20E22 (1)
Weight, g/mol:	290.188195
ΔH_f, kcal/mol:	-248.19
Dipole, Da:	2.92
IP(EA), eV:	-8.7(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-5-(3-methylidene-6-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-2-yl)oxolan-2-one

Drug info:

PubChemData

Smile

COC(=O)C(CC=CCOC(=O)OC)(CC1=CNC2=C1C=CC=C2Br)C(=O)OC

DOS

IR

Vibrations