Geometry & MOs

Info

ID:	127507
PubChem CID:	51004446
Reduced:	ClON2S2C15H15 (1)
Stoich.:	ABC2D2E15F15 (1)
Weight, g/mol:	306.110338
ΔH_f, kcal/mol:	15.92
Dipole, Da:	2.73
IP(EA), eV:	-9.2(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R,6R)-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one

Drug info:

PubChemData

Smile

C1C[C@H]2C(C[C@H]1N2)NC(=O)C3=CC=C(S3)C4=CC=C(S4)Cl

DOS

IR

Vibrations