Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008069

Phytochemical name: (3R,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one

Synonymous chemical names:
marmelolactone a, Marmelolactone A

External chemical identifiers:
CID:CID_101282726, ZINC:ZINC000196811093

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Chemical structure information

SMILES:
CC(=C)/C=C/[C@H]1OC(=O)[C@@H](C1)C

InChI:
InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9-/m1/s1

InChIKey:
VOJBXZDIFIJUKD-HOMPQPGZSA-N

DeepSMILES:
CC=C)/C=C/[C@H]OC=O)[C@@H]C5)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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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-Likeness score: 3.021

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Chemical structure download