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January 28, 2026
C6H12O3
Datos Químicos de C6H12O3
ID
118975
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C6H12O3
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 14.2857142857143%
N: 0%
Weight
132.158
Programa de Cálculo
G16
SMILES
C[C@@H]1OC[C@@]1(COC)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O3/c1-5-6(7,3-8-2)4-9-5/h5,7H,3-4H2,1-2H3/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KIYXSJSWUFTOJN-NTSWFWBYSA-N