Summary

IMPPAT Phytochemical identifier: IMPHY008813

Phytochemical name: (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one

Synonymous chemical names:
alpha-bisabolone oxide a, alpha-bisaboloneoxide-a

External chemical identifiers:
CID:102582076

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Chemical structure information

SMILES:
CC1=CC[C@H](CC1)[C@@H]1CCC(=O)C(O1)(C)C

InChI:
InChI=1S/C14H22O2/c1-10-4-6-11(7-5-10)12-8-9-13(15)14(2,3)16-12/h4,11-12H,5-9H2,1-3H3/t11-,12+/m1/s1

InChIKey:
KGTOYGJSRYRTBM-NEPJUHHUSA-N

DeepSMILES:
CC=CC[C@H]CC6))[C@@H]CCC=O)CO6)C)C

Functional groups:
CC(C)=O, CC=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(C2CC=CCC2)OC1

Scaffold Graph/Node level:
OC1CCC(C2CCCCC2)OC1

Scaffold Graph level:
CC1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.405

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Chemical structure download