Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017895

Phytochemical name: 2-[(4-Hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol

Synonymous chemical names:
2-[(4-Hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol

External chemical identifiers:
CID:CID_101042497

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Chemical structure information

SMILES:
OC1COC(C(C1O)O)(O)Cc1ccc(cc1)O

InChI:
InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2

InChIKey:
GRBCBNKTEOKAFL-UHFFFAOYSA-N

DeepSMILES:
OCCOCCC6O))O))O)Ccccccc6))O

Functional groups:
CO, COC(C)(O)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.598

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Chemical structure download