Summary

IMPPAT Phytochemical identifier: IMPHY014005

Phytochemical name: 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one

Synonymous chemical names:
7-hydroxy-2,2-dimethylchroman-4-one

External chemical identifiers:
CID:600902, ChEMBL:CHEMBL1413378, ZINC:ZINC000004092716, SureChEMBL:SCHEMBL1983108, MolPort-000-856-026

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Chemical structure information

SMILES:
O=C1CC(C)(C)Oc2c1ccc(c2)O

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

InChIKey:
PHEWNYMTGPOCOP-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C)Occ6cccc6)O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2ccccc21

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 1.276

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Chemical structure download