Summary

IMPPAT Phytochemical identifier: IMPHY012905

Phytochemical name: 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate

Synonymous chemical names:
α-eudesmol acetate

External chemical identifiers:
CID:6427486

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Chemical structure information

SMILES:
CC(=O)OC([C@@H]1CC[C@@]2(C(C1)C(=CCC2)C)C)(C)C

InChI:
InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3/t14-,15?,17-/m1/s1

InChIKey:
DGEOCHVUGVJYQB-XZDBBAETSA-N

DeepSMILES:
CC=O)OC[C@@H]CC[C@@]CC6)C=CCC6)))C)))C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.619

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Chemical structure download