Summary

IMPPAT Phytochemical identifier: IMPHY002004

Phytochemical name: 3-Hydroxybutyl-4,5-dihydrophthalide

Synonymous chemical names:
3-isobutlidene-3-(a)-4-dihydrophthalide

External chemical identifiers:
CID:121008846

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Chemical structure information

SMILES:
OCCCCC1OC(=O)C2=C1CCC=C2

InChI:
InChI=1S/C12H16O3/c13-8-4-3-7-11-9-5-1-2-6-10(9)12(14)15-11/h2,6,11,13H,1,3-5,7-8H2

InChIKey:
SJBAIKSSHSWSJN-UHFFFAOYSA-N

DeepSMILES:
OCCCCCOC=O)C=C5CCC=C6

Functional groups:
CO, O=C1OCC2=C1C=CCC2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2=C1C=CCC2

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: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 2.697

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Chemical structure download