Summary

IMPPAT Phytochemical identifier: IMPHY010679

Phytochemical name: (1R,4S,7R)-1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol

Synonymous chemical names:
cyclocerberidol

External chemical identifiers:
CID:14466835, ZINC:ZINC000013414861

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Chemical structure information

SMILES:
OCC[C@@]12CC[C@H]([C@@]2(O)CO)CO1

InChI:
InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2/t7-,8+,9-/m0/s1

InChIKey:
ZTVGFVPGILCAPR-YIZRAAEISA-N

DeepSMILES:
OCC[C@]CC[C@H][C@@]5O)CO)))CO6

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC1CO2

Scaffold Graph/Node level:
C1CC2CC1CO2

Scaffold Graph level:
C1CC2CCC1C2

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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: Iridoids monoterpenoids

NP-Likeness score: 2.195

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Chemical structure download