Summary

IMPPAT Phytochemical identifier: IMPHY006957

Phytochemical name: 3,4-Dihydro-1H-2-benzopyran-1-one

Synonymous chemical names:
dihydroisocoumarin

External chemical identifiers:
CID:78429, ChEBI:23745, ZINC:ZINC000005934784, FDASRS:994Y8F08R6, SureChEMBL:SCHEMBL75814, MolPort-004-803-809

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Chemical structure information

SMILES:
O=C1OCCc2c1cccc2

InChI:
InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

InChIKey:
XVTAQSGZOGYIEY-UHFFFAOYSA-N

DeepSMILES:
O=COCCcc6cccc6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.142

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Chemical structure download