Summary

IMPPAT Phytochemical identifier: IMPHY015684

Phytochemical name: (E)-beta-Santalyl acetate

Synonymous chemical names:
(e)-β-santalol acetate

External chemical identifiers:
CID:6427495, ZINC:ZINC000033838280

---

Chemical structure information

SMILES:
CC(=O)OC/C(=C/CC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)/C

InChI:
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16+,17+/m0/s1

InChIKey:
RCFGRZLLBGMERD-FBBRUODGSA-N

DeepSMILES:
CC=O)OC/C=C/CC[C@@]C)[C@@H]CC[C@H]C6=C))C5)))))))))/C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC1C2

Scaffold Graph/Node level:
CC1CC2CCC1C2

Scaffold Graph level:
CC1CC2CCC1C2

---

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-Likeness score: 3.015

---

Chemical structure download