Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018081

Phytochemical name: 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

Synonymous chemical names:
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol

External chemical identifiers:
CID:CID_6428573, ChEMBL:CHEMBL2252948, ChEBI:CHEBI:132839, ZINC:ZINC000000391156, FDASRS:2U90CGE5DT, SureChEMBL:SCHEMBL111540

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@@H](O1)C(O)(C)C

InChI:
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1

InChIKey:
BRHDDEIRQPDPMG-PSASIEDQSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]O5)CO)C)C

Functional groups:
C=CC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 3.614

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Chemical structure download