Summary

IMPPAT Phytochemical identifier: IMPHY005504

Phytochemical name: (S)-4-(1-Hydroxyallyl)phenyl acetate

Synonymous chemical names:
1'-hydroxychavicol acetate, 1'-hydroxychavicol-acetate

External chemical identifiers:
CID:21119823, ChEMBL:CHEMBL322787, ZINC:ZINC000014505076

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Chemical structure information

SMILES:
C=C[C@@H](c1ccc(cc1)OC(=O)C)O

InChI:
InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m0/s1

InChIKey:
GKYVDAMMLMMJGZ-NSHDSACASA-N

DeepSMILES:
C=C[C@@H]cccccc6))OC=O)C)))))))O

Functional groups:
C=CC, CO, 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: 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: 1.021

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Chemical structure download