Geometry & MOs

Info

ID:	82380
PubChem CID:	49855962
Reduced:	BClFO2C18H23 (1)
Stoich.:	ABCD2E18F23 (1)
Weight, g/mol:	332.171438
ΔH_f, kcal/mol:	-202.68
Dipole, Da:	4.1
IP(EA), eV:	-9.57(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2-methylphenyl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](CC4=CC(=CC=C4)F)Cl

DOS

IR

Vibrations