Summary

IMPPAT Phytochemical identifier: IMPHY017446

Phytochemical name: Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one

Synonymous chemical names:
1,3,7,7-tetramethyl-2-oxabicyclo- [4.4.0] decan-9-one

External chemical identifiers:
CID:539850, ChEBI:174073

---

Chemical structure information

SMILES:
O=C1CC(C)(C)C2C(C1)(C)OC(CC2)C

InChI:
InChI=1S/C13H22O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h9,11H,5-8H2,1-4H3

InChIKey:
VXIZSNZJQJVFMK-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C)CCC6)C)OCCC6))C

Functional groups:
CC(C)=O, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCCOC2C1

Scaffold Graph/Node level:
OC1CCC2CCCOC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.33

---

Chemical structure download