Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018280

Phytochemical name: (1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene

Synonymous chemical names:
(1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene

External chemical identifiers:
CID:CID_20055537, ChEBI:CHEBI:172925

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Chemical structure information

SMILES:
CC1=CC[C@]2(CC1)[C@H](C)CC[C@H]2C(=C)C

InChI:
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1

InChIKey:
DVBSKQAFCDJNSL-ILXRZTDVSA-N

DeepSMILES:
CC=CC[C@]CC6))[C@H]C)CC[C@H]5C=C)C

Functional groups:
CC=C(C)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2(CC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Acorane sesquiterpenoids

NP-Likeness score: 3.348

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Chemical structure download