Summary

IMPPAT Phytochemical identifier: IMPHY006868

Phytochemical name: (1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene

Synonymous chemical names:
oxidohimachalene

External chemical identifiers:
CID:101966999, ZINC:ZINC000015161280

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Chemical structure information

SMILES:
CC1=C[C@]23C(=C([C@H](O2)CCC3(C)C)C)CC1

InChI:
InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3/t13-,15-/m1/s1

InChIKey:
HBZPFOFGXNILSW-UKRRQHHQSA-N

DeepSMILES:
CC=C[C@]C=C[C@H]O5)CCC7C)C)))))C))CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCCC(C=C2CC1)O3

Scaffold Graph/Node level:
C1CCC23CCCC(CC2C1)O3

Scaffold Graph level:
C1CCC23CCCC(CC2C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 2.103

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Chemical structure download