Summary

IMPPAT Phytochemical identifier: IMPHY013278

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

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

External chemical identifiers:
CID:15825655

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Chemical structure information

SMILES:
CCC(c1cc2OC(C)(C)C=Cc2c(=O)o1)C

InChI:
InChI=1S/C14H18O3/c1-5-9(2)11-8-12-10(13(15)16-11)6-7-14(3,4)17-12/h6-9H,5H2,1-4H3

InChIKey:
IISWKXFZZSGZJB-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: 1.929

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Chemical structure download