Summary

IMPPAT Phytochemical identifier: IMPHY002666

Phytochemical name: 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one

Synonymous chemical names:
7,8-methylene ether-7,8-dihydroxy-2h-benzopyran-2-one

External chemical identifiers:
CID:13704003, ChEMBL:CHEMBL611651, ChEBI:173903, ZINC:ZINC000013481657, SureChEMBL:SCHEMBL6778388

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1OCOc1cc2

InChI:
InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2

InChIKey:
OZRUEXJYRHKIJC-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cOCOc5cc9

Functional groups:
c1cOCO1, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)OCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCOC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.216

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Chemical structure download