Geometry & MOs

Info

ID:	399639
PubChem CID:	135041403
Reduced:	OC6H10 (2)
Stoich.:	AB6C10 (2)
Weight, g/mol:	252.136159
ΔH_f, kcal/mol:	-99.87
Dipole, Da:	3.18
IP(EA), eV:	-9.35(0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R)-4-(1,3-dioxan-2-yl)-1-phenylbutane-1,3-diol

Drug info:

PubChemData

Smile

CC1CC[C@H](C(=O)C(O1)(C)C)C(=C)C

DOS

IR

Vibrations