Summary

IMPPAT Phytochemical identifier: IMPHY015211

Phytochemical name: 2,2-Dimethyl-7-isobutyl-2H,5H-pyrano[4,3-b]pyran-5-one

Synonymous chemical names:
2,2-dimethyl-7-isobutyl-2h,5h-pyrano[4,3-b]pyran-5-one

External chemical identifiers:
CID:15825656

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Chemical structure information

SMILES:
CC(Cc1cc2OC(C)(C)C=Cc2c(=O)o1)C

InChI:
InChI=1S/C14H18O3/c1-9(2)7-10-8-12-11(13(15)16-10)5-6-14(3,4)17-12/h5-6,8-9H,7H2,1-4H3

InChIKey:
YPRGBPOJDMIJCQ-UHFFFAOYSA-N

DeepSMILES:
CCCcccOCC)C)C=Cc6c=O)o%10)))))))))))C

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2c1C=CCO2

Scaffold Graph/Node level:
OC1OCCC2OCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: 2.142

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Chemical structure download