Geometry & MOs

Info

ID:	377152
PubChem CID:	134223190
Reduced:	SN2H17C26 (2)
Stoich.:	AB2C17D26 (2)
Weight, g/mol:	200.104859
ΔH_f, kcal/mol:	253.66
Dipole, Da:	2.02
IP(EA), eV:	-8.15(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6S)-2,6-dihydroxy-3,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-one

Drug info:

PubChemData

Smile

CC1CC(=CC2=C1SC3=CC=CC=C32)N4C5=C(C=C(C=C5)C6=CC7=C(C=C6)SC8=C7C=C(C=C8)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C14

DOS

IR

Vibrations