Summary

IMPPAT Phytochemical identifier: IMPHY014443

Phytochemical name: methyl 2,4-di-O-methyl-alpha-d-glucopyranoside

Synonymous chemical names:
methyl-2,4-di-o-methyl-à-d-glucopyranoside

External chemical identifiers:
CID:56650094, ZINC:ZINC000139013871, SureChEMBL:SCHEMBL7152330

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Chemical structure information

SMILES:
CO[C@H]1[C@@H](OC)O[C@@H]([C@H]([C@@H]1O)OC)CO

InChI:
InChI=1S/C9H18O6/c1-12-7-5(4-10)15-9(14-3)8(13-2)6(7)11/h5-11H,4H2,1-3H3/t5-,6+,7-,8-,9+/m1/s1

InChIKey:
GIHLORHCSSNTGS-WUNNTHRKSA-N

DeepSMILES:
CO[C@H][C@@H]OC))O[C@@H][C@H][C@@H]6O))OC)))CO

Functional groups:
CO, COC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP-Likeness score: 2.217

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Chemical structure download