Summary

IMPPAT Phytochemical identifier: IMPHY011345

Phytochemical name: (1S,4R,5R)-Thujane-4-ol acetate

Synonymous chemical names:
cis-sabinene hydrate acetate, cis-sabinene-hydrate acetate

External chemical identifiers:
CID:20837672

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Chemical structure information

SMILES:
CC(=O)O[C@]1(C)CC[C@@]2([C@H]1C2)C(C)C

InChI:
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10-,11+,12-/m0/s1

InChIKey:
MYCFGFMJUUNKBN-TUAOUCFPSA-N

DeepSMILES:
CC=O)O[C@]C)CC[C@@][C@H]5C3))CC)C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: Thujane monoterpenoids

NP-Likeness score: 3.009

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Chemical structure download