Summary

IMPPAT Phytochemical identifier: IMPHY006719

Phytochemical name: (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol

Synonymous chemical names:
iso-spathulenol, isospathulenol

External chemical identifiers:
CID:102303030, ChEBI:167423, ZINC:ZINC000059586835

---

Chemical structure information

SMILES:
CC1=C2CC[C@]([C@H]2[C@H]2[C@@H](CC1)C2(C)C)(C)O

InChI:
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1

InChIKey:
FPRYGNYXOFHMLF-BHPKHCPMSA-N

DeepSMILES:
CC=CCC[C@][C@H]5[C@H][C@@H]CC%10))C3C)C)))))C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC2C2CC2CC1

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.007

---

Chemical structure download