Summary

IMPPAT Phytochemical identifier: IMPHY005593

Phytochemical name: (3E,3aR,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one

Synonymous chemical names:
alectrol

External chemical identifiers:
CID:5281353, ChEBI:2565, SureChEMBL:SCHEMBL15726564

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)C=C1C2(O)C(C)(C)CCC1

InChI:
InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1

InChIKey:
FIKOOQXJBAJJSE-YTQTXRHFSA-N

DeepSMILES:
O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))C=CC5O)CC)C)CCC6

Functional groups:
CC(C)=CC, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC=C2C(=O)OC3C2C=C2CCCCC23)O1

Scaffold Graph/Node level:
OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1

Scaffold Graph level:
CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.365

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Chemical structure download