Summary

IMPPAT Phytochemical identifier: IMPHY017137

Phytochemical name: 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran

Synonymous chemical names:
6-(1'-hydroxyethyl)-2,2-dimethylchromene

External chemical identifiers:
CID:156221, ChEMBL:CHEMBL1824096

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Chemical structure information

SMILES:
CC(c1ccc2c(c1)C=CC(O2)(C)C)O

InChI:
InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3

InChIKey:
ICIIMFRGWJJFIH-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)C=CCO6)C)C)))))))))O

Functional groups:
CO, cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

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: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 1.856

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Chemical structure download