Summary

IMPPAT Phytochemical identifier: IMPHY015785

Phytochemical name: (-)-Kessane

Synonymous chemical names:
(–)-kessane

External chemical identifiers:
CID:91749835

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC2(C)OC1(C)C

InChI:
InChI=1S/C14H24O/c1-9-5-6-12-11(9)7-10-8-14(12,4)15-13(10,2)3/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14?/m1/s1

InChIKey:
WBHXSKHCVPVDDZ-WJVRHOARSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@@H]5C[C@@H]CC6C)OC5C)C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3COC(C3)C2C1

Scaffold Graph/Node level:
C1CC2CC3COC(C3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(C3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.238

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Chemical structure download