Summary

IMPPAT Phytochemical identifier: IMPHY013481

Phytochemical name: (4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one

Synonymous chemical names:
delta-lactone, δ -lactone, δ-lactone

External chemical identifiers:
CID:49831545, ChEMBL:CHEMBL1271053, ZINC:ZINC000064527841

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC[C@@]1(C)OC(=O)C[C@](C1)(C)O

InChI:
InChI=1S/C23H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(3)20-22(2,25)19-21(24)26-23/h25H,4-20H2,1-3H3/t22-,23+/m0/s1

InChIKey:
URHXXBPKNSVSQN-XZOQPEGZSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC[C@@]C)OC=O)C[C@]C6)C)O

Functional groups:
CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.149

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Chemical structure download