Summary

IMPPAT Phytochemical identifier: IMPHY015515

Phytochemical name: [S-(R*,R*)]-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one

Synonymous chemical names:
bisabolone oxide a

External chemical identifiers:
CID:91700388

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Chemical structure information

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

InChI:
InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1

InChIKey:
MJWZYBQLHJQQJJ-DOMZBBRYSA-N

DeepSMILES:
CC=CC[C@H]CC6))[C@]C)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: 2.854

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Chemical structure download