Geometry & MOs

Info

ID:	430209
PubChem CID:	135170273
Reduced:	O4H16C21 (1)
Stoich.:	A4B16C21 (1)
Weight, g/mol:	408.05724
ΔH_f, kcal/mol:	114.08
Dipole, Da:	0.37
IP(EA), eV:	-8.84(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,6S,7R,8R)-4-(4-bromo-2-methoxyphenyl)-8-(methoxymethyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC(=C1)C#CC)C2C(=O)C3=C4C=CC(=C3C2=O)O4

DOS

IR

Vibrations