Summary

IMPPAT Phytochemical identifier: IMPHY014198

Phytochemical name: [(1S,2R)-2-Acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate

Synonymous chemical names:
goniodiol diacetate

External chemical identifiers:
CID:11012583, MolPort-046-153-758

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Chemical structure information

SMILES:
O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17+/m1/s1

InChIKey:
JJGQHRYXJBODPH-OIISXLGYSA-N

DeepSMILES:
O=CC=CC[C@@H]O6)[C@@H][C@@H]cccccc6))))))OC=O)C))))OC=O)C

Functional groups:
CC(=O)OC, O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CCc2ccccc2)O1

Scaffold Graph/Node level:
OC1CCCC(CCC2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 1.85

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Chemical structure download