Geometry & MOs

Info

ID:	148716
PubChem CID:	53788385
Reduced:	ClNO2C14H19 (1)
Stoich.:	ABC2D14E19 (1)
Weight, g/mol:	378.27701
ΔH_f, kcal/mol:	-26.77
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753999
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,5R,6aS)-4-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Drug info:

PubChemData

Smile

CC[N+](CC)([C@@H]1[C@H](O1)C2=CC=C(C=C2)Cl)C(=O)C

DOS

IR

Vibrations