Geometry & MOs

Info

ID:	51948
PubChem CID:	12014719
Reduced:	ClSO3C16H23 (1)
Stoich.:	ABC3D16E23 (1)
Weight, g/mol:	384.175916
ΔH_f, kcal/mol:	-141.11
Dipole, Da:	3.75
IP(EA), eV:	-8.72(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R,4aS,10bS)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]ethanol

Drug info:

PubChemData

Smile

CC/C(=C(\CC)/Cl)/S[C@H]1[C@H]2C[C@H]3[C@@H]1OC[C@H]3[C@H]2C(=O)OC

DOS

IR

Vibrations