Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018115

Phytochemical name: (1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene

Synonymous chemical names:
(1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene

External chemical identifiers:
CID:CID_15431199, Molport-003-937-426

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@H](C3=C1CC[C@H]3C)C2(C)C

InChI:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10-,12-,14-/m1/s1

InChIKey:
NUQDPKOFUKFKFD-BGOOENEXSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@H]C=C7CC[C@H]5C))))))C3C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2=C(C1)C1CC1CCC2

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 2.25

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Chemical structure download