Summary

IMPPAT Phytochemical identifier: IMPHY005467

Phytochemical name: (E,2R)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one

Synonymous chemical names:
hydroxy-davanone, hydroxydavanone

External chemical identifiers:
CID:20839480

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Chemical structure information

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

InChI:
InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15-/m0/s1

InChIKey:
WQUKMIHCFQFPQG-HVMVKINISA-N

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

Functional groups:
C/C=C/C(C)=O, 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: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 2.708

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Chemical structure download