Summary

IMPPAT Phytochemical identifier: IMPHY001278

Phytochemical name: Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate

Synonymous chemical names:
1'-acetoxy-eugenol-acetate, 1'-acetoxyeugenol acetate, 1'-acetoxyeugenol acetate (ii), 1'-s-1'-acetoxyeugenol acetate

External chemical identifiers:
CID:4484222

---

Chemical structure information

SMILES:
C=CC(c1ccc(c(c1)OC)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3

InChIKey:
NKRBAUXTIWONOV-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))OC=O)C)))))))OC=O)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.111

---

Chemical structure download