Summary

IMPPAT Phytochemical identifier: IMPHY017718

Phytochemical name: (3R,3aR,7S,8aS)-3,6,8,8-Tetramethyl-4,7,8,8a-tetrahydro-1H-3a,7-methanoazulen-2(3H)-one

Synonymous chemical names:
2-epi-α-cedren-3-one

External chemical identifiers:
CID:73802830

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Chemical structure information

SMILES:
O=C1CC2C3(C1C)CC=C(C(C2(C)C)C3)C

InChI:
InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-11,13H,6-8H2,1-4H3

InChIKey:
QGZLQHVSALKXDZ-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC5C))CC=CCC7C)C))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3C=CCC2(C1)C3

Scaffold Graph/Node level:
OC1CC2CC3CCCC2(C1)C3

Scaffold Graph level:
CC1CC2CC3CCCC2(C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.019

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Chemical structure download