Summary

IMPPAT Phytochemical identifier: IMPHY009277

Phytochemical name: 6-Hydroxymethyl-4-methoxy-2H-pyran-2-one

Synonymous chemical names:
opuntiol

External chemical identifiers:
CID:10034839, ZINC:ZINC000014455311, SureChEMBL:SCHEMBL5363155

---

Chemical structure information

SMILES:
COc1cc(CO)oc(=O)c1

InChI:
InChI=1S/C7H8O4/c1-10-5-2-6(4-8)11-7(9)3-5/h2-3,8H,4H2,1H3

InChIKey:
LQJXQKKJSKMSHO-UHFFFAOYSA-N

DeepSMILES:
COcccCO))oc=O)c6

Functional groups:
CO, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccco1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 1.261

---

Chemical structure download