Geometry & MOs

Info

ID:	381743
PubChem CID:	134972561
Reduced:	IN3O6H24C27 (1)
Stoich.:	AB3C6D24E27 (1)
Weight, g/mol:	216.136159
ΔH_f, kcal/mol:	-86.24
Dipole, Da:	3.39
IP(EA), eV:	-8.96(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@@H](O[C@@H]2C(COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)N=[N+]=[N-])I

DOS

IR

Vibrations