Summary

IMPPAT Phytochemical identifier: IMPHY007923

Phytochemical name: 3-[2-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one

Synonymous chemical names:
coronarin d methyl ether

External chemical identifiers:
CID:129317070

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Chemical structure information

SMILES:
COC1OC(=O)C(=CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CCCC3(C)C)C1

InChI:
InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17-,18?,21-/m1/s1

InChIKey:
AXVHMYNDGVQIQD-WXIGMUJPSA-N

DeepSMILES:
COCOC=O)C=CC[C@@H]C=C)CC[C@H][C@]6C)CCCC6C)C)))))))))))))C5

Functional groups:
C=C(C)C, CC=C1CC(OC)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CC=C1CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.374

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Chemical structure download