Summary

IMPPAT Phytochemical identifier: IMPHY012179

Phytochemical name: (2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran

Synonymous chemical names:
cis-rose oxide

External chemical identifiers:
CID:1712087, ChEBI:90098, ZINC:ZINC000002018446, FDASRS:M8VU21JU32, SureChEMBL:SCHEMBL111561, MolPort-003-939-244

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Chemical structure information

SMILES:
C[C@@H]1CCO[C@@H](C1)C=C(C)C

InChI:
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1

InChIKey:
CZCBTSFUTPZVKJ-NXEZZACHSA-N

DeepSMILES:
C[C@@H]CCO[C@@H]C6)C=CC)C

Functional groups:
CC(C)=CC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.336

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Chemical structure download