Summary

IMPPAT Phytochemical identifier: IMPHY017289

Phytochemical name: 4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one

Synonymous chemical names:
1(3h)-isobenzofuranone,3a,4,5,7a-tetrahydro-4-hydroxy-3a,7a-dimethyl-,(3aα,4β,7aα)-(.+/-.)-

External chemical identifiers:
CID:41054

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Chemical structure information

SMILES:
OC1CC=CC2(C1(C)COC2=O)C

InChI:
InChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,2)6-13-8(9)12/h3,5,7,11H,4,6H2,1-2H3

InChIKey:
OJIVYGKPLDUBGL-UHFFFAOYSA-N

DeepSMILES:
OCCC=CCC6C)COC5=O)))))C

Functional groups:
CC=CC, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2CCC=CC12

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.438

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Chemical structure download