Geometry & MOs

Info

ID:	218035
PubChem CID:	85088774
Reduced:	SN2O2C25H30 (1)
Stoich.:	AB2C2D25E30 (1)
Weight, g/mol:	422.303224
ΔH_f, kcal/mol:	-15.28
Dipole, Da:	6.23
IP(EA), eV:	-8.15(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-heptadec-8-enylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CCOC(C)OC1CC2=C(C(C1(C)C=C)N=C=S)C3=CNC4=CC=CC(=C43)C2(C)C

DOS

IR

Vibrations