Summary

IMPPAT Phytochemical identifier: IMPHY016603

Phytochemical name: (3aS,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-4H-3a,7-methanoazulene

Synonymous chemical names:
cypera-2,4-diene

External chemical identifiers:
CID:74819450

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Chemical structure information

SMILES:
CC1=C2CC3C(C2(C=C1)C(C)CC3)(C)C

InChI:
InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3

InChIKey:
DPHLFUXQEZYZAP-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC5C=C8))CC)CC6))))C)C

Functional groups:
CC1=C(C)CC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCCC(CC2=C1)C3

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 3.2

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Chemical structure download