Summary

IMPPAT Phytochemical identifier: IMPHY016961

Phytochemical name: Bicyclo[7.2.0]undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-

Synonymous chemical names:
caryophylla-8(14)-en-5-one

External chemical identifiers:
CID:10750808

---

Chemical structure information

SMILES:
O=C1CCC[C@@H]2[C@@H](C(=C)CC1)CC2(C)C

InChI:
InChI=1S/C14H22O/c1-10-7-8-11(15)5-4-6-13-12(10)9-14(13,2)3/h12-13H,1,4-9H2,2-3H3/t12-,13-/m1/s1

InChIKey:
SVROROODYLVLSH-CHWSQXEVSA-N

DeepSMILES:
O=CCCC[C@@H][C@@H]C=C)CC9)))CC4C)C

Functional groups:
C=C(C)C, CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(=O)CCCC2CCC12

Scaffold Graph/Node level:
CC1CCC(O)CCCC2CCC12

Scaffold Graph level:
CC1CCCC2CCC2C(C)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.821

---

Chemical structure download