Summary

IMPPAT Phytochemical identifier: IMPHY014281

Phytochemical name: Benzyl-2,3,5,6-tetramethoxybenzoate

Synonymous chemical names:
benzyl-2,3,5,6-tetramethoxybenzoate

External chemical identifiers:
CID:13994632, ZINC:ZINC000014725494

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Chemical structure information

SMILES:
COc1c(OC)cc(c(c1C(=O)OCc1ccccc1)OC)OC

InChI:
InChI=1S/C18H20O6/c1-20-13-10-14(21-2)17(23-4)15(16(13)22-3)18(19)24-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3

InChIKey:
ZWIMLBZHXQKBOF-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6C=O)OCcccccc6))))))))))OC)))OC

Functional groups:
cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: -0.049

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Chemical structure download