Summary

IMPPAT Phytochemical identifier: IMPHY009627

Phytochemical name: (3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone

Synonymous chemical names:
3-butylhexahydrophthalide

External chemical identifiers:
CID:12367055, ChEBI:172047, SureChEMBL:SCHEMBL1279424

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Chemical structure information

SMILES:
CCCCC1OC(=O)C2C1CCCC2

InChI:
InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3

InChIKey:
TZRMFZSOOVBPPN-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)CC5CCCC6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2CCCCC12

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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.659

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Chemical structure download