Geometry & MOs

Info

ID:	397646
PubChem CID:	135030519
Reduced:	BrNSO4C24H30 (1)
Stoich.:	ABCD4E24F30 (1)
Weight, g/mol:	496.14605
ΔH_f, kcal/mol:	-105.95
Dipole, Da:	5.72
IP(EA), eV:	-9.41(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2-[3-[(4S,5S)-6-bromo-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-6-en-4-yl]prop-2-ynyl]-2-(2-methylprop-2-enyl)propanedioate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC#C[C@H]2[C@]3(CCCC=C3Br)OC(O2)(C)C)CC(=C)C

DOS

IR

Vibrations