Geometry & MOs

Info

ID:	217928
PubChem CID:	85088602
Reduced:	SO6C21H32 (1)
Stoich.:	AB6C21D32 (1)
Weight, g/mol:	412.282489
ΔH_f, kcal/mol:	-281.96
Dipole, Da:	2.84
IP(EA), eV:	-8.22(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[8-(3-acetyloxybutyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pentanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)CC(CC(CCC(=O)C(C)C(=O)OC(C)(C)C)O)O

DOS

IR

Vibrations