Summary

IMPPAT Phytochemical identifier: IMPHY005095

Phytochemical name: Methyl 2-O-tosyl-3-O-benzyl-alpha-L-rhamnopyranoside

Synonymous chemical names:
5-o-alpha-l-rhamnopyranoside-(s)-4,5,7-trihydroxyflavanone

External chemical identifiers:
CID:16724794

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Chemical structure information

SMILES:
CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1)O

InChI:
InChI=1S/C21H26O7S/c1-14-9-11-17(12-10-14)29(23,24)28-20-19(18(22)15(2)27-21(20)25-3)26-13-16-7-5-4-6-8-16/h4-12,15,18-22H,13H2,1-3H3/t15-,18-,19+,20+,21+/m0/s1

InChIKey:
NBHVHPZZGDGHTG-NWRWZVFGSA-N

DeepSMILES:
CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OS=O)=O)cccccc6))C))))))))OCcccccc6)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S(=O)(OC1COCCC1OCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OS(O)(OC1COCCC1OCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C)(CC1CCCCC1CCC1CCCCC1)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-Likeness score: 0.639

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Chemical structure download