Summary

IMPPAT Phytochemical identifier: IMPHY005933

Phytochemical name: 2(3H)-Benzofuranone, hexahydro-4,4,7a-trimethyl-

Synonymous chemical names:
tetrahydroactinidiolide

External chemical identifiers:
CID:536454, ChEMBL:CHEMBL2271636, SureChEMBL:SCHEMBL10737319

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Chemical structure information

SMILES:
O=C1CC2C(O1)(C)CCCC2(C)C

InChI:
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3

InChIKey:
IGSYVKHPYSDDQD-UHFFFAOYSA-N

DeepSMILES:
O=CCCCO5)C)CCCC6C)C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norlabdane diterpenoids

NP-Likeness score: 3.096

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Chemical structure download