Summary

IMPPAT Phytochemical identifier: IMPHY012641

Phytochemical name: 1-Isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol

Synonymous chemical names:
1-isobutyl-7,7-dimethyl-octahydro-isobenzofuran-3a-ol

External chemical identifiers:
CID:597971

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Chemical structure information

SMILES:
CC(CC1OCC2(C1C(C)(C)CCC2)O)C

InChI:
InChI=1S/C14H26O2/c1-10(2)8-11-12-13(3,4)6-5-7-14(12,15)9-16-11/h10-12,15H,5-9H2,1-4H3

InChIKey:
NNNNPTIIXQMRPR-UHFFFAOYSA-N

DeepSMILES:
CCCCOCCC5CC)C)CCC6)))))O))))))C

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2COCC2C1

Scaffold Graph/Node level:
C1CCC2COCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: 2.488

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Chemical structure download