Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018103

Phytochemical name: (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

Synonymous chemical names:
(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

External chemical identifiers:
CID:CID_6428574, ZINC:ZINC000002007587, FDASRS:N1ME467AVA, SureChEMBL:SCHEMBL309186

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Chemical structure information

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

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

InChIKey:
BCTBAGTXFYWYMW-SCZZXKLOSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]CO6)C)C))O

Functional groups:
COC, C=CC, CO

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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: 3.295

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Chemical structure download