Summary

IMPPAT Phytochemical identifier: IMPHY006385

Phytochemical name: 6,10-Dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-6,9-dien-8-one

Synonymous chemical names:
anhydro-beta-rotunol

External chemical identifiers:
CID:539544

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Chemical structure information

SMILES:
O=C1C=C(C)C2(C(=C1)C)CCC(C2)C(=C)C

InChI:
InChI=1S/C15H20O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7-8,13H,1,5-6,9H2,2-4H3

InChIKey:
JZRJXZHBHSDLDS-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)CC=C6)C))CCCC5)C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1)CCCC2

Scaffold Graph/Node level:
OC1CCC2(CCCC2)CC1

Scaffold Graph level:
CC1CCC2(CCCC2)CC1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 1.738

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Chemical structure download