Geometry & MOs

Info

ID:	385956
PubChem CID:	134980394
Reduced:	O2C13H19 (2)
Stoich.:	A2B13C19 (2)
Weight, g/mol:	182.094294
ΔH_f, kcal/mol:	-181.26
Dipole, Da:	4.22
IP(EA), eV:	-9.45(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)OC)OC(=O)C1=CC=CC=C1

DOS

IR

Vibrations