Summary

IMPPAT Phytochemical identifier: IMPHY004156

Phytochemical name: (6S,7aS)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

Synonymous chemical names:
isololiolide

External chemical identifiers:
CID:11019783, ZINC:ZINC000001565392, SureChEMBL:SCHEMBL16057196, MolPort-046-790-415

---

Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)OC(=O)C=C2C(C1)(C)C

InChI:
InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m0/s1

InChIKey:
XEVQXKKKAVVSMW-CPCISQLKSA-N

DeepSMILES:
O[C@@H]C[C@]C)OC=O)C=C5CC9)C)C

Functional groups:
CC1=CC(=O)OC1, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.982

---

Chemical structure download