Summary

IMPPAT Phytochemical identifier: IMPHY014411

Phytochemical name: 6-(1,3-Benzodioxole-5-yl)-2-hexanol

Synonymous chemical names:
moskachan c

External chemical identifiers:
CID:44558951, ChEMBL:CHEMBL486379

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Chemical structure information

SMILES:
CC(CCCCc1ccc2c(c1)OCO2)O

InChI:
InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3

InChIKey:
CRJTVKZRDOEDRM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCcccccc6)OCO5))))))))))))O

Functional groups:
CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP-Likeness score: 0.817

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Chemical structure download