Summary

IMPPAT Phytochemical identifier: IMPHY012347

Phytochemical name: 2,2-Dimethylchroman

Synonymous chemical names:
2,2-dimethylchroman

External chemical identifiers:
CID:136936, ZINC:ZINC000001691696, SureChEMBL:SCHEMBL546544, MolPort-001-764-280

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Chemical structure information

SMILES:
CC1(C)CCc2c(O1)cccc2

InChI:
InChI=1S/C11H14O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6H,7-8H2,1-2H3

InChIKey:
MITIYLBEZOKYLX-UHFFFAOYSA-N

DeepSMILES:
CCC)CCccO6)cccc6

Functional groups:
cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.982

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Chemical structure download