Geometry & MOs

Info

ID:	400077
PubChem CID:	135045105
Reduced:	ZrO4C13H22 (1)
Stoich.:	AB4C13D22 (1)
Weight, g/mol:	266.151809
ΔH_f, kcal/mol:	-124.74
Dipole, Da:	3.67
IP(EA), eV:	-6.54(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4S,5S,6S)-2,5-bis(hydroxymethyl)-6-methyl-4-(2-methylphenyl)oxan-3-ol

Drug info:

PubChemData

Smile

CC(C)OC(=O)C(C)(C)C/C(=C(\O)/OC=C)/C.[Zr]

DOS

IR

Vibrations