Summary

IMPPAT Phytochemical identifier: IMPHY014647

Phytochemical name: 2-Acetoxy-4,5-dimethoxycinnamic acid

Synonymous chemical names:
2-acetoxy-4,5-dimethoxycinnamic acid

External chemical identifiers:
CID:129819706

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Chemical structure information

SMILES:
COc1cc(C=CC(=O)O)c(cc1OC)OC(=O)C

InChI:
InChI=1S/C13H14O6/c1-8(14)19-10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h4-7H,1-3H3,(H,15,16)

InChIKey:
IMJMGUUVGSUWNH-UHFFFAOYSA-N

DeepSMILES:
COcccC=CC=O)O))))ccc6OC))))OC=O)C

Functional groups:
cC=CC(=O)O, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.604

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Chemical structure download