Summary

IMPPAT Phytochemical identifier: IMPHY016399

Phytochemical name: 2(3H)-Benzofuranone, 3,3-dimethyl-

Synonymous chemical names:
3,3-dimethyl-2(3h)-benzofuranone

External chemical identifiers:
CID:595620, SureChEMBL:SCHEMBL377211

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Chemical structure information

SMILES:
O=C1Oc2c(C1(C)C)cccc2

InChI:
InChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3

InChIKey:
NETNPVWFZRPOFL-UHFFFAOYSA-N

DeepSMILES:
O=COccC5C)C))cccc6

Functional groups:
cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP-Likeness score: 0.971

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Chemical structure download