Summary

IMPPAT Phytochemical identifier: IMPHY000181

Phytochemical name: (3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
n-butyl-beta-d-fructopyranoside

External chemical identifiers:
CID:10922510

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Chemical structure information

SMILES:
CCCCOC1(CO)OC[C@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10?/m1/s1

InChIKey:
NAJPAGUETSZHOG-HNJRMYHASA-N

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

Functional groups:
CO, COC(C)(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: Ethers

NP-Likeness score: 1.867

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Chemical structure download