Geometry & MOs

Info

ID:	398033
PubChem CID:	135031450
Reduced:	NO5C18H23 (1)
Stoich.:	AB5C18D23 (1)
Weight, g/mol:	333.157623
ΔH_f, kcal/mol:	-160.5
Dipole, Da:	4.69
IP(EA), eV:	-9.17(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (3R,3aR,7aR)-1-methyl-7-phenyl-3,3a,4,5,6,7a-hexahydro-2,1-benzoxazole-3,7-dicarboxylate

Drug info:

PubChemData

Smile

CN1[C@@H]2[C@@H](CCC[C@]2(C3=CC=CC=C3)C(=O)OC)[C@@H](O1)C(=O)OC

DOS

IR

Vibrations