Summary

IMPPAT Phytochemical identifier: IMPHY000312

Phytochemical name: (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

Synonymous chemical names:
neonepetalactone

External chemical identifiers:
CID:11073784, ZINC:ZINC000014613108

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Chemical structure information

SMILES:
C[C@@H]1COC(=O)C2=C(CC[C@H]12)C

InChI:
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1

InChIKey:
BDXDSAWGUGHUQP-HTQZYQBOSA-N

DeepSMILES:
C[C@@H]COC=O)C=CCC[C@H]95)))C

Functional groups:
COC(=O)C(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC2CCC=C12

Scaffold Graph/Node level:
OC1OCCC2CCCC21

Scaffold Graph level:
CC1CCCC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.336

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Chemical structure download