Summary

IMPPAT Phytochemical identifier: IMPHY015859

Phytochemical name: Isoverbanol, acetate

Synonymous chemical names:
isoverbanyl acetate, neo-verbanol acetate, verbanol acetate

External chemical identifiers:
CID:524260

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Chemical structure information

SMILES:
CC(=O)OC1CC(C)C2CC1C2(C)C

InChI:
InChI=1S/C12H20O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h7,9-11H,5-6H2,1-4H3

InChIKey:
SJTUFGGNSOBUCB-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC)CCC6C4C)C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.651

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Chemical structure download