Summary

IMPPAT Phytochemical identifier: IMPHY008841

Phytochemical name: Cymbodiacetal

Synonymous chemical names:
cymbodiacetal

Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]23[C@](C1)(O)O[C@]1(CC2)[C@@](O3)(O)C[C@@H](CC1)C(=C)C

InChI:
InChI=1S/C20H30O4/c1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18-,19-,20-/m1/s1

InChIKey:
WNSFNRZOIJSTPM-BZIXAJQCSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@]C6)O)O[C@]CC6))[C@@]O6)O)C[C@@H]CC6))C=C)C

Functional groups:
C=C(C)C, C[C@@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CCC4(CCCCC4O2)OC3C1

Scaffold Graph/Node level:
C1CCC23CCC4(CCCCC4O2)OC3C1

Scaffold Graph level:
C1CCC23CCC4(CCCCC4C2)CC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxanes

ClassyFire Subclass: 1,4-dioxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 1.316

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Chemical structure download