Summary

IMPPAT Phytochemical identifier: IMPHY016485

Phytochemical name: 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

Synonymous chemical names:
7,9-diterbutyl-1-oxaspiro-[4,5]-decα-6,9-diene-2,8-dione

External chemical identifiers:
CID:545303, ChEBI:88174, SureChEMBL:SCHEMBL13571242, MolPort-009-680-371

---

Chemical structure information

SMILES:
O=C1CCC2(O1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C

InChI:
InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3

InChIKey:
ZTMZUYHXZPUDRF-UHFFFAOYSA-N

DeepSMILES:
O=CCCCO5)C=CC=O)C=C6)CC)C)C))))CC)C)C

Functional groups:
CC1=CCC=C(C)C1=O, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1)CCC(=O)O2

Scaffold Graph/Node level:
OC1CCC2(CC1)CCC(O)O2

Scaffold Graph level:
CC1CCC2(CC1)CCC(C)C2

---

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: 0.842

---

Chemical structure download